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NCID-ZINC02048576

 MMsINC code: MMs02380076
Type: Ionized
Formula: C9H10O4-2
SMILES:   O=C([O-])C1(CCCC=C1C(=O)[O-])C
InChI:   InChI=1/C9H12O4/c1-9(8(12)13)5-3-2-4-6(9)7(10)11/h4H,2-3,5H2,1H3,(H,10,11)(H,12,13)/p-2/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=50.8711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.175 g/mol  logS: -1.63798  SlogP: -1.3972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.368755  Sterimol/B1: 2.30165  Sterimol/B2: 2.79703  Sterimol/B3: 5.35413
  Sterimol/B4: 6.07821  Sterimol/L: 8.71239 
 
 Surface and Volume Properties
  Accessible surface: 343.653  Positive charged surface: 180.693  Negative charged surface: 162.96  Volume: 165.5
  Hydrophobic surface: 172.611  Hydrophilic surface: 171.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02380075
NCID-ZINC02048576