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NCID-ZINC01570131

 MMsINC code: MMs02230560
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)=35.5864 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: 0.00646659  Sterimol/B1: 2.37466  Sterimol/B2: 2.37543  Sterimol/B3: 3.64327
  Sterimol/B4: 4.11776  Sterimol/L: 14.6505 
 
 Surface and Volume Properties
  Accessible surface: 401.664  Positive charged surface: 203.99  Negative charged surface: 197.674  Volume: 182.875
  Hydrophobic surface: 354.467  Hydrophilic surface: 47.197
 
 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.