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NCID-ZINC01697557

 MMsINC code: MMs02328096
Type: Ionized
Formula: C11H21O2-
SMILES:   O=C([O-])C(C(C)(C)C)(C(C)(C)C)C
InChI:   InChI=1/C11H22O2/c1-9(2,3)11(7,8(12)13)10(4,5)6/h1-7H3,(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=71.6769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.287 g/mol  logS: -3.55082  SlogP: 1.8348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.469532  Sterimol/B1: 2.2871  Sterimol/B2: 2.91383  Sterimol/B3: 4.97391
  Sterimol/B4: 5.8635  Sterimol/L: 10.0821 
 
 Surface and Volume Properties
  Accessible surface: 370.543  Positive charged surface: 234.983  Negative charged surface: 135.56  Volume: 210.5
  Hydrophobic surface: 228.601  Hydrophilic surface: 141.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02328095
NCID-ZINC01697557