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IBS-ZINC05451863

 MMsINC code: MMs01948611
Type: Neutral
Formula: C17H14ClNO3
SMILES:   Clc1ccc(cc1)-c1c(onc1C)-c1ccc(OC)cc1O
InChI:   InChI=1/C17H14ClNO3/c1-10-16(11-3-5-12(18)6-4-11)17(22-19-10)14-8-7-13(21-2)9-15(14)20/h3-9,20H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.756 g/mol  logS: -5.5889  SlogP: 4.68462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704569  Sterimol/B1: 3.40326  Sterimol/B2: 3.43399  Sterimol/B3: 3.86756
  Sterimol/B4: 8.61384  Sterimol/L: 13.9038 
 
 Surface and Volume Properties
  Accessible surface: 533.767  Positive charged surface: 299.155  Negative charged surface: 234.611  Volume: 284
  Hydrophobic surface: 454.751  Hydrophilic surface: 79.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.