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PUBCHEM-ZINC02002800

 MMsINC code: MMs02844580
Type: Ionized
Formula: C5H3O7-3
SMILES:   O(C(C(=O)[O-])C(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C5H6O7/c6-2(7)1-12-3(4(8)9)5(10)11/h3H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-3

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Potential Energy
Epot(MMFF94)=96.2337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.072 g/mol  logS: -0.50205  SlogP: -5.3787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158346  Sterimol/B1: 2.64401  Sterimol/B2: 3.41446  Sterimol/B3: 3.67822
  Sterimol/B4: 4.05025  Sterimol/L: 10.0854 
 
 Surface and Volume Properties
  Accessible surface: 323.905  Positive charged surface: 96.7764  Negative charged surface: 227.129  Volume: 124.125
  Hydrophobic surface: 46.768  Hydrophilic surface: 277.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 6  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:


MMs02844579
PUBCHEM-ZINC02002800