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PUBCHEM-ZINC06036350

 MMsINC code: MMs03506172
Type: Neutral
Formula: C12H24O3
SMILES:   OC(CCCCCCCCCC(O)=O)C
InChI:   InChI=1/C12H24O3/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=0.725455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.321 g/mol  logS: -2.77438  SlogP: 2.9627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220677  Sterimol/B1: 2.31109  Sterimol/B2: 2.50526  Sterimol/B3: 2.78273
  Sterimol/B4: 3.74682  Sterimol/L: 19.3792 
 
 Surface and Volume Properties
  Accessible surface: 521.799  Positive charged surface: 407.659  Negative charged surface: 114.14  Volume: 239.5
  Hydrophobic surface: 356.923  Hydrophilic surface: 164.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03506173
PUBCHEM-ZINC06036350