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PUBCHEM-ZINC05819409

 MMsINC code: MMs03398499
Type: Neutral
Formula: C12H24O
SMILES:   OCCCCCCC\C=C\CCC
InChI:   InChI=1/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h4-5,13H,2-3,6-12H2,1H3/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.05432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.323 g/mol  logS: -4.01654  SlogP: 3.6756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319144  Sterimol/B1: 2.39758  Sterimol/B2: 2.97673  Sterimol/B3: 3.10534
  Sterimol/B4: 5.14882  Sterimol/L: 18.212 
 
 Surface and Volume Properties
  Accessible surface: 501.265  Positive charged surface: 400.269  Negative charged surface: 100.997  Volume: 225.875
  Hydrophobic surface: 404.292  Hydrophilic surface: 96.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.