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ACROSORGANICS-ZINC00151413

 MMsINC code: MMs00004542
Type: Ionized
Formula: C9H6ClO2-
SMILES:   Clc1cc(ccc1)\C=C\C(=O)[O-]
InChI:   InChI=1/C9H7ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/p-1/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.598 g/mol  logS: -2.85484  SlogP: 1.1031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175951  Sterimol/B1: 2.16417  Sterimol/B2: 2.49487  Sterimol/B3: 2.6666
  Sterimol/B4: 5.99431  Sterimol/L: 11.785 
 
 Surface and Volume Properties
  Accessible surface: 364.317  Positive charged surface: 132.772  Negative charged surface: 231.545  Volume: 161.375
  Hydrophobic surface: 252.295  Hydrophilic surface: 112.022
 
 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:


MMs00004541
ACROSORGANICS-ZINC00151413