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PUBCHEM-ZINC06361518

 MMsINC code: MMs03687012
Type: Ionized
Formula: C7H9O5-
SMILES:   OC1CC(O)(C=CC1O)C(=O)[O-]
InChI:   InChI=1/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/p-1/t4-,5+,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.144 g/mol  logS: -0.09564  SlogP: -2.8509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281355  Sterimol/B1: 2.475  Sterimol/B2: 3.37345  Sterimol/B3: 3.76844
  Sterimol/B4: 5.27505  Sterimol/L: 9.33889 
 
 Surface and Volume Properties
  Accessible surface: 321.693  Positive charged surface: 175.568  Negative charged surface: 146.125  Volume: 144
  Hydrophobic surface: 109.397  Hydrophilic surface: 212.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03687011
PUBCHEM-ZINC06361518