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PUBCHEM-ZINC02169943

 MMsINC code: MMs02879768
Type: Neutral
Formula: C12H22O
SMILES:   OCCCCCCC#CCCCC
InChI:   InChI=1/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-4,7-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.49633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -3.81206  SlogP: 3.12281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194513  Sterimol/B1: 2.37515  Sterimol/B2: 2.37593  Sterimol/B3: 2.72653
  Sterimol/B4: 3.44312  Sterimol/L: 19.1067 
 
 Surface and Volume Properties
  Accessible surface: 498.571  Positive charged surface: 400.538  Negative charged surface: 98.0327  Volume: 223.5
  Hydrophobic surface: 390.57  Hydrophilic surface: 108.001
 
 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.