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NCID-ZINC01586247

 MMsINC code: MMs02242441
Type: Neutral
Formula: C11H7ClO2
SMILES:   Clc1cc(ccc1)\C=C/1\OC(=O)C=C\1
InChI:   InChI=1/C11H7ClO2/c12-9-3-1-2-8(6-9)7-10-4-5-11(13)14-10/h1-7H/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.628 g/mol  logS: -4.04714  SlogP: 2.7939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258125  Sterimol/B1: 2.21421  Sterimol/B2: 2.54682  Sterimol/B3: 3.1364
  Sterimol/B4: 5.34823  Sterimol/L: 13.4186 
 
 Surface and Volume Properties
  Accessible surface: 385.521  Positive charged surface: 155.174  Negative charged surface: 230.347  Volume: 182.125
  Hydrophobic surface: 308.934  Hydrophilic surface: 76.587
 
 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.