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IBS-ZINC02096716

 MMsINC code: MMs01783730
Type: Neutral
Formula: C33H41NO4
SMILES:   O1C23C(CCC(C2CCC2(OC23)C)C)C(CN2CCC(CC2)C(O)(c2ccccc2)c2cccc
c2)C1=O
InChI:   InChI=1/C33H41NO4/c1-22-13-14-28-26(29(35)37-33(28)27(22)15-18-31(2)30(33)38-31)21-34-19-16-25(17-20-34)32(36,23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,22,25-28,30,36H,13-21H2,1-2H3/t22-,26+,27-,28+,30+,31+,33+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.694 g/mol  logS: -6.67044  SlogP: 5.4714  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125681  Sterimol/B1: 2.65782  Sterimol/B2: 3.69877  Sterimol/B3: 7.56574
  Sterimol/B4: 7.97521  Sterimol/L: 17.0414 
 
 Surface and Volume Properties
  Accessible surface: 778.953  Positive charged surface: 509.689  Negative charged surface: 269.264  Volume: 514
  Hydrophobic surface: 670.525  Hydrophilic surface: 108.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs01783731
IBS-ZINC02096716