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PUBCHEM-ZINC05313499

 MMsINC code: MMs03237589
Type: Ionized
Formula: C17H31O3-
SMILES:   O=C(C(CCCCCCCCCCC(=O)[O-])CCC)C
InChI:   InChI=1/C17H32O3/c1-3-12-16(15(2)18)13-10-8-6-4-5-7-9-11-14-17(19)20/h16H,3-14H2,1-2H3,(H,19,20)/p-1/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=9.39587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.432 g/mol  logS: -5.19167  SlogP: 3.6426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194287  Sterimol/B1: 2.39213  Sterimol/B2: 2.66384  Sterimol/B3: 4.06788
  Sterimol/B4: 6.17987  Sterimol/L: 22.8912 
 
 Surface and Volume Properties
  Accessible surface: 641.625  Positive charged surface: 462.712  Negative charged surface: 178.913  Volume: 318.625
  Hydrophobic surface: 491.186  Hydrophilic surface: 150.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03237588
PUBCHEM-ZINC05313499