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NCID-ZINC04801871

 MMsINC code: MMs02407113
Type: Ionized
Formula: C7H8O4-2
SMILES:   O=C([O-])C1CC(CC1)C(=O)[O-]
InChI:   InChI=1/C7H10O4/c8-6(9)4-1-2-5(3-4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/p-2/t4-,5+

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Potential Energy
Epot(MMFF94)=31.6728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.137 g/mol  logS: -0.37023  SlogP: -2.0975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160836  Sterimol/B1: 2.34143  Sterimol/B2: 2.55904  Sterimol/B3: 3.15154
  Sterimol/B4: 4.87157  Sterimol/L: 10.4203 
 
 Surface and Volume Properties
  Accessible surface: 315.743  Positive charged surface: 171.015  Negative charged surface: 144.728  Volume: 135.75
  Hydrophobic surface: 143.537  Hydrophilic surface: 172.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02407112
NCID-ZINC04801871