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NCID-ZINC01869795

 MMsINC code: MMs02375828
Type: Neutral
Formula: C10H8Cl2O
SMILES:   Clc1cc(ccc1Cl)\C=C\C(=O)C
InChI:   InChI=1/C10H8Cl2O/c1-7(13)2-3-8-4-5-9(11)10(12)6-8/h2-6H,1H3/b3-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.079 g/mol  logS: -3.67155  SlogP: 3.5956  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0086722  Sterimol/B1: 2.37485  Sterimol/B2: 2.37526  Sterimol/B3: 4.41407
  Sterimol/B4: 4.60543  Sterimol/L: 13.6237 
 
 Surface and Volume Properties
  Accessible surface: 403.536  Positive charged surface: 148.83  Negative charged surface: 254.706  Volume: 189.125
  Hydrophobic surface: 363.561  Hydrophilic surface: 39.975
 
 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.