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ENAMINE-ZINC03554066

 MMsINC code: MMs01505377
Type: Neutral
Formula: C18H13ClN2O2
SMILES:   Clc1ncc(cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChI:   InChI=1/C18H13ClN2O2/c19-17-11-6-13(12-20-17)18(22)21-14-7-9-16(10-8-14)23-15-4-2-1-3-5-15/h1-12H,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.767 g/mol  logS: -4.92499  SlogP: 4.7796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597841  Sterimol/B1: 2.24195  Sterimol/B2: 2.5779  Sterimol/B3: 4.82122
  Sterimol/B4: 5.25399  Sterimol/L: 19.4558 
 
 Surface and Volume Properties
  Accessible surface: 567.555  Positive charged surface: 280.635  Negative charged surface: 286.92  Volume: 295.625
  Hydrophobic surface: 506.307  Hydrophilic surface: 61.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.