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PUBCHEM-ZINC02169939

 MMsINC code: MMs02879765
Type: Neutral
Formula: C14H26O
SMILES:   O=C1CCCCC1CC(CCCC)CC
InChI:   InChI=1/C14H26O/c1-3-5-8-12(4-2)11-13-9-6-7-10-14(13)15/h12-13H,3-11H2,1-2H3/t12-,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.361 g/mol  logS: -4.56164  SlogP: 4.3522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138099  Sterimol/B1: 2.28306  Sterimol/B2: 3.67573  Sterimol/B3: 4.15257
  Sterimol/B4: 7.61064  Sterimol/L: 13.281 
 
 Surface and Volume Properties
  Accessible surface: 474.939  Positive charged surface: 363.299  Negative charged surface: 111.64  Volume: 246.75
  Hydrophobic surface: 409.028  Hydrophilic surface: 65.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.