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PUBCHEM-ZINC05178596

 MMsINC code: MMs03220917
Type: Neutral
Formula: C12H22O3
SMILES:   OC(=O)CCCCCCCCCCC=O
InChI:   InChI=1/C12H22O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h11H,1-10H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=-1.33564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.305 g/mol  logS: -2.87763  SlogP: 3.1709  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0221048  Sterimol/B1: 2.42209  Sterimol/B2: 2.62218  Sterimol/B3: 2.79525
  Sterimol/B4: 3.16208  Sterimol/L: 19.5877 
 
 Surface and Volume Properties
  Accessible surface: 502.856  Positive charged surface: 374.177  Negative charged surface: 128.679  Volume: 233.25
  Hydrophobic surface: 341.877  Hydrophilic surface: 160.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03220918
PUBCHEM-ZINC05178596