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PUBCHEM-ZINC00346031

MMsINC code: MMs02660301

Type: Neutral
Formula: C14H11ClO2
SMILES:   Clc1cc(ccc1OC)C(=O)c1ccccc1
InChI:   InChI=1/C14H11ClO2/c1-17-13-8-7-11(9-12(13)15)14(16)10-5-3-2-4-6-10/h2-9H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.8605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.693 g/mol  logS: -4.24236  SlogP: 3.5796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030076  Sterimol/B1: 2.53986  Sterimol/B2: 2.80395  Sterimol/B3: 3.29991
  Sterimol/B4: 6.15025  Sterimol/L: 14.1651 
 
 Surface and Volume Properties
  Accessible surface: 451.805  Positive charged surface: 238.463  Negative charged surface: 213.342  Volume: 226.375
  Hydrophobic surface: 411.804  Hydrophilic surface: 40.001
 
 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.