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CHEMBRIDGE-ZINC01155643

 MMsINC code: MMs00673967
Type: Neutral
Formula: C25H18ClNO2
SMILES:   Clc1cc(N2C(=O)C3C(C4c5c(C3c3c4cccc3)cccc5)C2=O)c(cc1)C
InChI:   InChI=1/C25H18ClNO2/c1-13-10-11-14(26)12-19(13)27-24(28)22-20-15-6-2-3-7-16(15)21(23(22)25(27)29)18-9-5-4-8-17(18)20/h2-12,20-23H,1H3/t20-,21+,22-,23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.877 g/mol  logS: -6.07751  SlogP: 5.04502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153503  Sterimol/B1: 3.92539  Sterimol/B2: 3.98075  Sterimol/B3: 4.01418
  Sterimol/B4: 6.78661  Sterimol/L: 15.8766 
 
 Surface and Volume Properties
  Accessible surface: 577.474  Positive charged surface: 295.786  Negative charged surface: 281.688  Volume: 364.625
  Hydrophobic surface: 520.157  Hydrophilic surface: 57.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.