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PUBCHEM-ZINC04557048

 MMsINC code: MMs03133750
Type: Ionized
Formula: C20H39O2-
SMILES:   O=C([O-])CCCCCCCCCCCCCCCCC(C)C
InChI:   InChI=1/C20H40O2/c1-19(2)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(21)22/h19H,3-18H2,1-2H3,(H,21,22)/p-1

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Potential Energy
Epot(MMFF94)=4.40519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.53 g/mol  logS: -8.8147  SlogP: 5.6339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104462  Sterimol/B1: 2.25323  Sterimol/B2: 2.54214  Sterimol/B3: 3.42892
  Sterimol/B4: 4.64716  Sterimol/L: 28.0161 
 
 Surface and Volume Properties
  Accessible surface: 746.914  Positive charged surface: 582.231  Negative charged surface: 164.683  Volume: 368.875
  Hydrophobic surface: 613.299  Hydrophilic surface: 133.615
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03133749
PUBCHEM-ZINC04557048