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PUBCHEM-ZINC02008598

 MMsINC code: MMs02847797
Type: Neutral
Formula: C12H24O3
SMILES:   OC(CCCCCC)CCCCC(O)=O
InChI:   InChI=1/C12H24O3/c1-2-3-4-5-8-11(13)9-6-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=0.932208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.321 g/mol  logS: -2.46093  SlogP: 2.9627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279041  Sterimol/B1: 2.51284  Sterimol/B2: 3.01515  Sterimol/B3: 3.48294
  Sterimol/B4: 3.50499  Sterimol/L: 19.3667 
 
 Surface and Volume Properties
  Accessible surface: 514.506  Positive charged surface: 394.743  Negative charged surface: 119.762  Volume: 239
  Hydrophobic surface: 355.597  Hydrophilic surface: 158.909
 
 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


MMs02847798
PUBCHEM-ZINC02008598