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NCID-ZINC01684565

 MMsINC code: MMs02317959
Type: Ionized
Formula: C10H17O2-
SMILES:   O=C([O-])C1(CC(CC1)C(C)C)C
InChI:   InChI=1/C10H18O2/c1-7(2)8-4-5-10(3,6-8)9(11)12/h7-8H,4-6H2,1-3H3,(H,11,12)/p-1/t8-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=32.5979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.244 g/mol  logS: -2.93356  SlogP: 1.1987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187508  Sterimol/B1: 2.26954  Sterimol/B2: 3.44049  Sterimol/B3: 3.97923
  Sterimol/B4: 5.3177  Sterimol/L: 10.8007 
 
 Surface and Volume Properties
  Accessible surface: 370.461  Positive charged surface: 250.542  Negative charged surface: 119.92  Volume: 183.125
  Hydrophobic surface: 249.927  Hydrophilic surface: 120.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02317958
NCID-ZINC01684565