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ACROSORGANICS-ZINC00157872

 MMsINC code: MMs00005771
Type: Ionized
Formula: C7H3Cl2O2-
SMILES:   Clc1c(cccc1Cl)C(=O)[O-]
InChI:   InChI=1/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.005 g/mol  logS: -3.08331  SlogP: 1.3569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366269  Sterimol/B1: 2.4648  Sterimol/B2: 2.72232  Sterimol/B3: 2.76429
  Sterimol/B4: 6.13787  Sterimol/L: 9.25883 
 
 Surface and Volume Properties
  Accessible surface: 327.868  Positive charged surface: 87.2584  Negative charged surface: 240.609  Volume: 145.125
  Hydrophobic surface: 244.408  Hydrophilic surface: 83.46
 
 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:


MMs00005770
ACROSORGANICS-ZINC00157872