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CHEMBRIDGE-ZINC03374740

 MMsINC code: MMs00753019
Type: Neutral
Formula: C16H13ClN2O3
SMILES:   Clc1ccccc1NC(=O)COc1ccc(cc1OC)C#N
InChI:   InChI=1/C16H13ClN2O3/c1-21-15-8-11(9-18)6-7-14(15)22-10-16(20)19-13-5-3-2-4-12(13)17/h2-8H,10H2,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.744 g/mol  logS: -4.56729  SlogP: 3.23778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149418  Sterimol/B1: 2.50632  Sterimol/B2: 2.7456  Sterimol/B3: 3.04008
  Sterimol/B4: 7.63147  Sterimol/L: 18.0252 
 
 Surface and Volume Properties
  Accessible surface: 567.904  Positive charged surface: 313.903  Negative charged surface: 254.001  Volume: 285.5
  Hydrophobic surface: 433.851  Hydrophilic surface: 134.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.