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PUBCHEM-ZINC02044232

 MMsINC code: MMs02864308
Type: Ionized
Formula: C8H15O3-
SMILES:   OC(C(C)(C)C)(CC(=O)[O-])C
InChI:   InChI=1/C8H16O3/c1-7(2,3)8(4,11)5-6(9)10/h11H,5H2,1-4H3,(H,9,10)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=17.9023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.205 g/mol  logS: -0.78594  SlogP: -0.0765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.378312  Sterimol/B1: 2.03167  Sterimol/B2: 3.53926  Sterimol/B3: 4.18107
  Sterimol/B4: 4.89889  Sterimol/L: 10.0985 
 
 Surface and Volume Properties
  Accessible surface: 339.958  Positive charged surface: 205.044  Negative charged surface: 134.914  Volume: 163.375
  Hydrophobic surface: 178.367  Hydrophilic surface: 161.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs02864307
PUBCHEM-ZINC02044232