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NCID-ZINC04095899

 MMsINC code: MMs02382546
Type: Ionized
Formula: C7H8O4-2
SMILES:   O=C([O-])/C(=C/C(=O)[O-])/C(C)C
InChI:   InChI=1/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/p-2/b5-3-

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Potential Energy
Epot(MMFF94)=33.1624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.137 g/mol  logS: -1.65633  SlogP: -1.9314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29816  Sterimol/B1: 2.34497  Sterimol/B2: 3.4162  Sterimol/B3: 3.97972
  Sterimol/B4: 4.85068  Sterimol/L: 9.78008 
 
 Surface and Volume Properties
  Accessible surface: 330.723  Positive charged surface: 156.307  Negative charged surface: 174.416  Volume: 141
  Hydrophobic surface: 128.3  Hydrophilic surface: 202.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs02382545
NCID-ZINC04095899