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NCID-ZINC01571088

 MMsINC code: MMs02231283
Type: Ionized
Formula: C11H19O2-
SMILES:   O=C([O-])\C(=C\C(CCCC)CC)\C
InChI:   InChI=1/C11H20O2/c1-4-6-7-10(5-2)8-9(3)11(12)13/h8,10H,4-7H2,1-3H3,(H,12,13)/p-1/b9-8+/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=12.3117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.271 g/mol  logS: -3.78173  SlogP: 1.899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138535  Sterimol/B1: 3.03596  Sterimol/B2: 3.44496  Sterimol/B3: 4.38277
  Sterimol/B4: 5.68839  Sterimol/L: 13.5429 
 
 Surface and Volume Properties
  Accessible surface: 438.528  Positive charged surface: 296.861  Negative charged surface: 141.668  Volume: 208.75
  Hydrophobic surface: 304.255  Hydrophilic surface: 134.273
 
 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:


MMs02231282
NCID-ZINC01571088