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NCID-ZINC04769012

 MMsINC code: MMs02401740
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)=40.4061 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: 0.346736  Sterimol/B1: 2.33123  Sterimol/B2: 4.19133  Sterimol/B3: 4.20469
  Sterimol/B4: 5.18608  Sterimol/L: 9.63943 
 
 Surface and Volume Properties
  Accessible surface: 347.949  Positive charged surface: 188.843  Negative charged surface: 159.106  Volume: 168.75
  Hydrophobic surface: 184.266  Hydrophilic surface: 163.683
 
 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:


MMs02401739
NCID-ZINC04769012