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PUBCHEM-ZINC02034023

MMsINC code: MMs02860385

Type: Neutral
Formula: C17H14ClNO2
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc1C)cc(OC)cc2
InChI:   InChI=1/C17H14ClNO2/c1-11-9-13-10-15(21-2)7-8-16(13)19(11)17(20)12-3-5-14(18)6-4-12/h3-10H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.0872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.757 g/mol  logS: -4.82206  SlogP: 4.30022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110651  Sterimol/B1: 2.51829  Sterimol/B2: 3.92637  Sterimol/B3: 4.1945
  Sterimol/B4: 8.5611  Sterimol/L: 14.8652 
 
 Surface and Volume Properties
  Accessible surface: 525.797  Positive charged surface: 274.151  Negative charged surface: 247.505  Volume: 279
  Hydrophobic surface: 483.733  Hydrophilic surface: 42.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.