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CHEMSTAR-ZINC04018607

MMsINC code: MMs01088752

Type: Neutral
Formula: C33H33NO4
SMILES:   OC=1CC(CC(=O)C=1C(C1C(=O)CC(CC1=O)c1ccccc1)c1ccc(N(C)C)cc1)c
1ccccc1
InChI:   InChI=1/C33H33NO4/c1-34(2)26-15-13-23(14-16-26)31(32-27(35)17-24(18-28(32)36)21-9-5-3-6-10-21)33-29(37)19-25(20-30(33)38)22-11-7-4-8-12-22/h3-16,24-25,31-32,37H,17-20H2,1-2H3/t24-,25-,31-,32+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=139.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.63 g/mol  logS: -5.39512  SlogP: 6.127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137246  Sterimol/B1: 2.70812  Sterimol/B2: 2.95801  Sterimol/B3: 5.86346
  Sterimol/B4: 13.4867  Sterimol/L: 18.7775 
 
 Surface and Volume Properties
  Accessible surface: 799.841  Positive charged surface: 515.09  Negative charged surface: 284.751  Volume: 501.875
  Hydrophobic surface: 694.537  Hydrophilic surface: 105.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs01088754
CHEMSTAR-ZINC04018607


MMs01088755
CHEMSTAR-ZINC04018607


MMs01088757
CHEMSTAR-ZINC04018607


MMs01088759
CHEMSTAR-ZINC04018607


MMs01088753
CHEMSTAR-ZINC04018607


MMs01088756
CHEMSTAR-ZINC04018607


MMs01088758
CHEMSTAR-ZINC04018607