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PUBCHEM-ZINC05357532

 MMsINC code: MMs03247521
Type: Ionized
Formula: C10H14O4-2
SMILES:   O=C([O-])C1CC(CC1)C(C(=O)[O-])(C)C
InChI:   InChI=1/C10H16O4/c1-10(2,9(13)14)7-4-3-6(5-7)8(11)12/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)/p-2/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=50.1685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -1.28899  SlogP: -1.0713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193105  Sterimol/B1: 2.57346  Sterimol/B2: 2.67503  Sterimol/B3: 4.63446
  Sterimol/B4: 4.99837  Sterimol/L: 11.3217 
 
 Surface and Volume Properties
  Accessible surface: 381.071  Positive charged surface: 220.818  Negative charged surface: 160.253  Volume: 188.625
  Hydrophobic surface: 200.76  Hydrophilic surface: 180.311
 
 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:


MMs03247520
PUBCHEM-ZINC05357532