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NCID-ZINC05124664

 MMsINC code: MMs02443811
Type: Neutral
Formula: C10H9ClO2
SMILES:   Clc1ccc(cc1)\C=C/C(OC)=O
InChI:   InChI=1/C10H9ClO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7H,1H3/b7-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.633 g/mol  logS: -3.00672  SlogP: 2.5262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965103  Sterimol/B1: 2.53245  Sterimol/B2: 3.50832  Sterimol/B3: 3.53604
  Sterimol/B4: 5.56801  Sterimol/L: 12.0073 
 
 Surface and Volume Properties
  Accessible surface: 389.44  Positive charged surface: 215.077  Negative charged surface: 174.363  Volume: 178.375
  Hydrophobic surface: 362.226  Hydrophilic surface: 27.214
 
 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.