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NCID-ZINC03872703

 MMsINC code: MMs02381515
Type: Ionized
Formula: C6H7O6-
SMILES:   O1C2C(OC(=O)C2O)C([O-])C1O
InChI:   InChI=1/C6H7O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,8-9H/q-1/t1-,2-,3-,4+,5-/m0/s1

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Potential Energy
Epot(MMFF94)=59.3785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.116 g/mol  logS: 0.21634  SlogP: -2.211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172908  Sterimol/B1: 2.95945  Sterimol/B2: 2.96919  Sterimol/B3: 3.06904
  Sterimol/B4: 4.14848  Sterimol/L: 9.65911 
 
 Surface and Volume Properties
  Accessible surface: 314.18  Positive charged surface: 167.53  Negative charged surface: 146.651  Volume: 131.25
  Hydrophobic surface: 88.6706  Hydrophilic surface: 225.5094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs02381514
NCID-ZINC03872703