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PUBCHEM-ZINC04556936

 MMsINC code: MMs03133698
Type: Ionized
Formula: C17H33O2-
SMILES:   O=C([O-])CCCCCCCCCCCCC(CC)C
InChI:   InChI=1/C17H34O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/p-1/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=6.27923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.449 g/mol  logS: -7.26904  SlogP: 4.4636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157302  Sterimol/B1: 2.52344  Sterimol/B2: 2.93811  Sterimol/B3: 3.72612
  Sterimol/B4: 3.9752  Sterimol/L: 24.0965 
 
 Surface and Volume Properties
  Accessible surface: 643.835  Positive charged surface: 495.532  Negative charged surface: 148.303  Volume: 322
  Hydrophobic surface: 508.254  Hydrophilic surface: 135.581
 
 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:


MMs03133697
PUBCHEM-ZINC04556936