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ENAMINE-ZINC03242463

 MMsINC code: MMs01325645
Type: Neutral
Formula: C32H28ClNO2
SMILES:   Clc1ccc(cc1)-c1cc2n(C=CC=C2)c1C(=O)c1ccc(cc1)COc1ccc(cc1)C(C
)(C)C
InChI:   InChI=1/C32H28ClNO2/c1-32(2,3)25-13-17-28(18-14-25)36-21-22-7-9-24(10-8-22)31(35)30-29(23-11-15-26(33)16-12-23)20-27-6-4-5-19-34(27)30/h4-20H,21H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.034 g/mol  logS: -10.0001  SlogP: 8.6799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05392  Sterimol/B1: 2.56682  Sterimol/B2: 5.62288  Sterimol/B3: 6.11043
  Sterimol/B4: 9.33785  Sterimol/L: 19.9444 
 
 Surface and Volume Properties
  Accessible surface: 831.042  Positive charged surface: 434.131  Negative charged surface: 396.91  Volume: 488.875
  Hydrophobic surface: 744.271  Hydrophilic surface: 86.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.