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NCID-ZINC01697559

 MMsINC code: MMs02328099
Type: Ionized
Formula: C9H17O3-
SMILES:   OC(C(C)(C)C)(C(C(=O)[O-])C)C
InChI:   InChI=1/C9H18O3/c1-6(7(10)11)9(5,12)8(2,3)4/h6,12H,1-5H3,(H,10,11)/p-1/t6-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=29.4203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.232 g/mol  logS: -0.98771  SlogP: 0.1695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.405127  Sterimol/B1: 2.23423  Sterimol/B2: 3.19962  Sterimol/B3: 4.15313
  Sterimol/B4: 5.03554  Sterimol/L: 10.4254 
 
 Surface and Volume Properties
  Accessible surface: 348.051  Positive charged surface: 213.587  Negative charged surface: 134.464  Volume: 181.25
  Hydrophobic surface: 190.946  Hydrophilic surface: 157.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs02328098
NCID-ZINC01697559