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MAYBRIDGE-ZINC01032991

 MMsINC code: MMs02150078
Type: Neutral
Formula: C17H12Cl3NO
SMILES:   Clc1cccc(Cl)c1COc1cc(nc2c1cc(Cl)cc2)C
InChI:   InChI=1/C17H12Cl3NO/c1-10-7-17(12-8-11(18)5-6-16(12)21-10)22-9-13-14(19)3-2-4-15(13)20/h2-8H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.648 g/mol  logS: -6.30796  SlogP: 6.34882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833791  Sterimol/B1: 2.08687  Sterimol/B2: 4.74436  Sterimol/B3: 4.74733
  Sterimol/B4: 10.0973  Sterimol/L: 14.6019 
 
 Surface and Volume Properties
  Accessible surface: 565.787  Positive charged surface: 223.331  Negative charged surface: 336.864  Volume: 301
  Hydrophobic surface: 544.178  Hydrophilic surface: 21.609
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.