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NCID-ZINC04974914

MMsINC code: MMs02422969

Type: Neutral
Formula: C11H12Cl2O
SMILES:   Clc1cc(Cl)c(OC\C=C/C)cc1C
InChI:   InChI=1/C11H12Cl2O/c1-3-4-5-14-11-6-8(2)9(12)7-10(11)13/h3-4,6-7H,5H2,1-2H3/b4-3-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.9117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.122 g/mol  logS: -3.89094  SlogP: 4.25672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512496  Sterimol/B1: 2.30726  Sterimol/B2: 3.0174  Sterimol/B3: 3.65747
  Sterimol/B4: 6.73734  Sterimol/L: 13.4872 
 
 Surface and Volume Properties
  Accessible surface: 447.564  Positive charged surface: 208.823  Negative charged surface: 238.742  Volume: 212.5
  Hydrophobic surface: 406.97  Hydrophilic surface: 40.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.