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NCID-ZINC04769010

 MMsINC code: MMs02401736
Type: Ionized
Formula: C9H12O4-2
SMILES:   O=C([O-])C1C(CCCC1C)C(=O)[O-]
InChI:   InChI=1/C9H14O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h5-7H,2-4H2,1H3,(H,10,11)(H,12,13)/p-2/t5-,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=41.3175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.191 g/mol  logS: -1.71412  SlogP: -1.4614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259112  Sterimol/B1: 2.78613  Sterimol/B2: 3.98721  Sterimol/B3: 4.21926
  Sterimol/B4: 4.84432  Sterimol/L: 10.2448 
 
 Surface and Volume Properties
  Accessible surface: 350.039  Positive charged surface: 201.682  Negative charged surface: 148.356  Volume: 169.25
  Hydrophobic surface: 189.909  Hydrophilic surface: 160.13
 
 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:


MMs02401735
NCID-ZINC04769010