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PUBCHEM-ZINC03076180

MMsINC code: MMs02990239

Type: Neutral
Formula: C13H10ClNO2
SMILES:   Clc1cc(ccc1)C(=O)Nc1ccc(O)cc1
InChI:   InChI=1/C13H10ClNO2/c14-10-3-1-2-9(8-10)13(17)15-11-4-6-12(16)7-5-11/h1-8,16H,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.9785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.681 g/mol  logS: -3.72721  SlogP: 3.2979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143008  Sterimol/B1: 2.29235  Sterimol/B2: 2.70332  Sterimol/B3: 2.95373
  Sterimol/B4: 5.92894  Sterimol/L: 14.8518 
 
 Surface and Volume Properties
  Accessible surface: 451.172  Positive charged surface: 210.312  Negative charged surface: 240.859  Volume: 223.625
  Hydrophobic surface: 366.579  Hydrophilic surface: 84.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.