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PUBCHEM-ZINC04556536

 MMsINC code: MMs03133530
Type: Ionized
Formula: C18H35O2-
SMILES:   O=C([O-])CCCCCCCCCCCCCCC(C)C
InChI:   InChI=1/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=4.77518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.476 g/mol  logS: -7.78426  SlogP: 4.8537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128543  Sterimol/B1: 2.25111  Sterimol/B2: 2.5478  Sterimol/B3: 3.41003
  Sterimol/B4: 4.63903  Sterimol/L: 25.4844 
 
 Surface and Volume Properties
  Accessible surface: 676.198  Positive charged surface: 525.026  Negative charged surface: 151.172  Volume: 337.5
  Hydrophobic surface: 541.297  Hydrophilic surface: 134.901
 
 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: 0
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Parent related molecule:


MMs03133529
PUBCHEM-ZINC04556536