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NCID-ZINC00410208

 MMsINC code: MMs02216986
Type: Neutral
Formula: C13H10ClNO2
SMILES:   Clc1ccc(OC(=O)Nc2ccccc2)cc1
InChI:   InChI=1/C13H10ClNO2/c14-10-6-8-12(9-7-10)17-13(16)15-11-4-2-1-3-5-11/h1-9H,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.681 g/mol  logS: -4.13041  SlogP: 3.9509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455035  Sterimol/B1: 2.45397  Sterimol/B2: 3.31323  Sterimol/B3: 3.65011
  Sterimol/B4: 4.53248  Sterimol/L: 15.3457 
 
 Surface and Volume Properties
  Accessible surface: 465.04  Positive charged surface: 220.93  Negative charged surface: 244.11  Volume: 225.375
  Hydrophobic surface: 410.105  Hydrophilic surface: 54.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.