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NCID-ZINC01531061

 MMsINC code: MMs02218828
Type: Neutral
Formula: C12H24O3
SMILES:   OC(=O)CCCCCCCCCCCO
InChI:   InChI=1/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=-2.21638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.321 g/mol  logS: -2.96239  SlogP: 2.9643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192434  Sterimol/B1: 2.3749  Sterimol/B2: 2.37574  Sterimol/B3: 2.79652
  Sterimol/B4: 3.11558  Sterimol/L: 20.3203 
 
 Surface and Volume Properties
  Accessible surface: 515.973  Positive charged surface: 406.359  Negative charged surface: 109.614  Volume: 238.375
  Hydrophobic surface: 364.165  Hydrophilic surface: 151.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02218829
NCID-ZINC01531061