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NCID-ZINC01587732

 MMsINC code: MMs02243450
Type: Ionized
Formula: C12H23O2-
SMILES:   O=C([O-])C(C(C)(C)C)(CC(C)(C)C)C
InChI:   InChI=1/C12H24O2/c1-10(2,3)8-12(7,9(13)14)11(4,5)6/h8H2,1-7H3,(H,13,14)/p-1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=61.8326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.314 g/mol  logS: -4.06604  SlogP: 2.2249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299033  Sterimol/B1: 2.34643  Sterimol/B2: 3.44686  Sterimol/B3: 4.36837
  Sterimol/B4: 5.74414  Sterimol/L: 11.1396 
 
 Surface and Volume Properties
  Accessible surface: 405.833  Positive charged surface: 262.838  Negative charged surface: 142.994  Volume: 229.125
  Hydrophobic surface: 259.359  Hydrophilic surface: 146.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02243449
NCID-ZINC01587732