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NCID-ZINC01648403

 MMsINC code: MMs02288548
Type: Ionized
Formula: C12H23O2-
SMILES:   O=C([O-])C(CC(C)(C)C)CC(C)(C)C
InChI:   InChI=1/C12H24O2/c1-11(2,3)7-9(10(13)14)8-12(4,5)6/h9H,7-8H2,1-6H3,(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=42.3403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.314 g/mol  logS: -4.37949  SlogP: 2.2249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169636  Sterimol/B1: 2.85767  Sterimol/B2: 3.23535  Sterimol/B3: 3.63777
  Sterimol/B4: 4.87544  Sterimol/L: 12.3229 
 
 Surface and Volume Properties
  Accessible surface: 428.96  Positive charged surface: 287.52  Negative charged surface: 141.441  Volume: 228.125
  Hydrophobic surface: 287.656  Hydrophilic surface: 141.304
 
 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:


MMs02288547
NCID-ZINC01648403