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ACROSORGANICS-ZINC00057143

 MMsINC code: MMs00003432
Type: Ionized
Formula: C8H5Cl2O3-
SMILES:   Clc1cc(Cl)ccc1OCC(=O)[O-]
InChI:   InChI=1/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.031 g/mol  logS: -3.16013  SlogP: 1.1221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361654  Sterimol/B1: 2.51638  Sterimol/B2: 2.95309  Sterimol/B3: 2.95357
  Sterimol/B4: 6.33646  Sterimol/L: 12.5038 
 
 Surface and Volume Properties
  Accessible surface: 381.984  Positive charged surface: 125.137  Negative charged surface: 256.847  Volume: 173.375
  Hydrophobic surface: 281.778  Hydrophilic surface: 100.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00003431
ACROSORGANICS-ZINC00057143