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CHEMDIV-ZINC03663822

 MMsINC code: MMs00915979
Type: Neutral
Formula: C32H27NO3
SMILES:   O(C(=O)c1ccccc1)c1ccc(cc1)C1Nc2c(C3=C1C(=O)CC(C3)(C)C)c1c(cc
2)cccc1
InChI:   InChI=1/C32H27NO3/c1-32(2)18-25-28-24-11-7-6-8-20(24)14-17-26(28)33-30(29(25)27(34)19-32)21-12-15-23(16-13-21)36-31(35)22-9-4-3-5-10-22/h3-17,30,33H,18-19H2,1-2H3/t30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.572 g/mol  logS: -9.37827  SlogP: 7.464  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15434  Sterimol/B1: 3.30445  Sterimol/B2: 4.53478  Sterimol/B3: 5.59346
  Sterimol/B4: 9.28303  Sterimol/L: 18.4878 
 
 Surface and Volume Properties
  Accessible surface: 751.831  Positive charged surface: 434.749  Negative charged surface: 308.645  Volume: 459.75
  Hydrophobic surface: 638.45  Hydrophilic surface: 113.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.