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PUBCHEM-ZINC05735860

 MMsINC code: MMs03365764
Type: Ionized
Formula: C7H8O4-2
SMILES:   O=C([O-])C1C(CC1C)C(=O)[O-]
InChI:   InChI=1/C7H10O4/c1-3-2-4(6(8)9)5(3)7(10)11/h3-5H,2H2,1H3,(H,8,9)(H,10,11)/p-2/t3-,4+,5-/m1/s1

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Potential Energy
Epot(MMFF94)=34.1103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.137 g/mol  logS: -0.68368  SlogP: -2.2416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279884  Sterimol/B1: 3.19405  Sterimol/B2: 3.36826  Sterimol/B3: 3.66367
  Sterimol/B4: 4.94269  Sterimol/L: 9.32253 
 
 Surface and Volume Properties
  Accessible surface: 317.418  Positive charged surface: 75.1986  Negative charged surface: 149.259  Volume: 136.875
  Hydrophobic surface: 147.454  Hydrophilic surface: 169.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs03365763
PUBCHEM-ZINC05735860