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AURORAFEINCHEMIE-ZINC06732199

 MMsINC code: MMs00480235
Type: Ionized
Formula: C10H5Cl2O4-
SMILES:   Clc1cc(Cl)ccc1C(=O)\C=C(/O)\C(=O)[O-]
InChI:   InChI=1/C10H6Cl2O4/c11-5-1-2-6(7(12)3-5)8(13)4-9(14)10(15)16/h1-4,14H,(H,15,16)/p-1/b9-4-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.052 g/mol  logS: -3.59456  SlogP: 1.3679  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.079008  Sterimol/B1: 2.49311  Sterimol/B2: 2.87879  Sterimol/B3: 4.0637
  Sterimol/B4: 6.24143  Sterimol/L: 14.0251 
 
 Surface and Volume Properties
  Accessible surface: 419.29  Positive charged surface: 121.872  Negative charged surface: 297.418  Volume: 199.125
  Hydrophobic surface: 264.443  Hydrophilic surface: 154.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00480231
AURORAFEINCHEMIE-ZINC06732199