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NCID-ZINC04723079

 MMsINC code: MMs02398067
Type: Ionized
Formula: C11H19O2-
SMILES:   O=C([O-])C1CC(CCC1C(C)C)C
InChI:   InChI=1/C11H20O2/c1-7(2)9-5-4-8(3)6-10(9)11(12)13/h7-10H,4-6H2,1-3H3,(H,12,13)/p-1/t8-,9+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=25.6501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.271 g/mol  logS: -3.76223  SlogP: 1.4447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149372  Sterimol/B1: 2.84876  Sterimol/B2: 3.54013  Sterimol/B3: 4.31716
  Sterimol/B4: 5.22931  Sterimol/L: 11.2358 
 
 Surface and Volume Properties
  Accessible surface: 387.586  Positive charged surface: 268.861  Negative charged surface: 118.725  Volume: 198.5
  Hydrophobic surface: 272.248  Hydrophilic surface: 115.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02398066
NCID-ZINC04723079