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PUBCHEM-ZINC00405704

MMsINC code: MMs02677031

Type: Neutral
Formula: C17H13ClO
SMILES:   Clc1ccc(cc1)-c1oc(cc1)-c1ccc(cc1)C
InChI:   InChI=1/C17H13ClO/c1-12-2-4-13(5-3-12)16-10-11-17(19-16)14-6-8-15(18)9-7-14/h2-11H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.0734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.743 g/mol  logS: -6.9821  SlogP: 5.57542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00291722  Sterimol/B1: 2.10229  Sterimol/B2: 2.51199  Sterimol/B3: 3.56221
  Sterimol/B4: 5.22422  Sterimol/L: 17.4001 
 
 Surface and Volume Properties
  Accessible surface: 510.013  Positive charged surface: 238.905  Negative charged surface: 271.108  Volume: 261.875
  Hydrophobic surface: 507.045  Hydrophilic surface: 2.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.