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PUBCHEM-ZINC02558716

 MMsINC code: MMs02900883
Type: Ionized
Formula: C14H27O2-
SMILES:   O=C([O-])CCCCCCCCCC(CC)C
InChI:   InChI=1/C14H28O2/c1-3-13(2)11-9-7-5-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/p-1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=6.83864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.368 g/mol  logS: -5.72338  SlogP: 3.2933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239346  Sterimol/B1: 2.53854  Sterimol/B2: 2.92429  Sterimol/B3: 3.64275
  Sterimol/B4: 4.00984  Sterimol/L: 20.3232 
 
 Surface and Volume Properties
  Accessible surface: 546.167  Positive charged surface: 406.3  Negative charged surface: 139.867  Volume: 269
  Hydrophobic surface: 412.343  Hydrophilic surface: 133.824
 
 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:


MMs02900882
PUBCHEM-ZINC02558716