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ASINEX-ZINC04342583

 MMsINC code: MMs00326280
Type: Ionized
Formula: C7H7O5-
SMILES:   o1cc(OC)c(OC)c1C(=O)[O-]
InChI:   InChI=1/C7H8O5/c1-10-4-3-12-6(7(8)9)5(4)11-2/h3H,1-2H3,(H,8,9)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.128 g/mol  logS: -1.46706  SlogP: -0.3397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486677  Sterimol/B1: 2.52702  Sterimol/B2: 2.61518  Sterimol/B3: 4.25535
  Sterimol/B4: 4.64359  Sterimol/L: 10.5664 
 
 Surface and Volume Properties
  Accessible surface: 342.029  Positive charged surface: 215.562  Negative charged surface: 126.467  Volume: 144.25
  Hydrophobic surface: 224.544  Hydrophilic surface: 117.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00326279
ASINEX-ZINC04342583