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CHEMBRIDGE-ZINC03995849

 MMsINC code: MMs00758094
Type: Ionized
Formula: C10H14O4-2
SMILES:   O=C([O-])C1CC(C(=O)[O-])C(C)C1(C)C
InChI:   InChI=1/C10H16O4/c1-5-6(8(11)12)4-7(9(13)14)10(5,2)3/h5-7H,4H2,1-3H3,(H,11,12)(H,13,14)/p-2/t5-,6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=55.4627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -1.91589  SlogP: -1.2154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.389058  Sterimol/B1: 2.46276  Sterimol/B2: 2.52903  Sterimol/B3: 4.57682
  Sterimol/B4: 6.24293  Sterimol/L: 10.1629 
 
 Surface and Volume Properties
  Accessible surface: 363.468  Positive charged surface: 196.366  Negative charged surface: 167.103  Volume: 188.125
  Hydrophobic surface: 171.191  Hydrophilic surface: 192.277
 
 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:


MMs00758093
CHEMBRIDGE-ZINC03995849