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PUBCHEM-ZINC06020554

 MMsINC code: MMs03495642
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-/m0/s1

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Potential Energy
Epot(MMFF94)=0.725243 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: 0.022069  Sterimol/B1: 2.31127  Sterimol/B2: 2.50522  Sterimol/B3: 2.78258
  Sterimol/B4: 3.74733  Sterimol/L: 19.3799 
 
 Surface and Volume Properties
  Accessible surface: 518.003  Positive charged surface: 403.443  Negative charged surface: 114.56  Volume: 239.5
  Hydrophobic surface: 351.172  Hydrophilic surface: 166.831
 
 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


MMs03495643
PUBCHEM-ZINC06020554