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ENAMINE-ZINC03426891

 MMsINC code: MMs01435131
Type: Ionized
Formula: C10H8ClO2-
SMILES:   Clc1cc(ccc1C)\C=C\C(=O)[O-]
InChI:   InChI=1/C10H9ClO2/c1-7-2-3-8(6-9(7)11)4-5-10(12)13/h2-6H,1H3,(H,12,13)/p-1/b5-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.625 g/mol  logS: -3.01531  SlogP: 1.41152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210674  Sterimol/B1: 2.32197  Sterimol/B2: 2.47923  Sterimol/B3: 3.99927
  Sterimol/B4: 4.63401  Sterimol/L: 12.67 
 
 Surface and Volume Properties
  Accessible surface: 389.167  Positive charged surface: 161.197  Negative charged surface: 227.97  Volume: 179.75
  Hydrophobic surface: 278.273  Hydrophilic surface: 110.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs01435130
ENAMINE-ZINC03426891