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PUBCHEM-ZINC05843563

 MMsINC code: MMs03412166
Type: Neutral
Formula: C13H22O
SMILES:   O1C2C(C3C(CCCC3)C1)CCCC2
InChI:   InChI=1/C13H22O/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h10-13H,1-9H2/t10-,11-,12+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.318 g/mol  logS: -3.27665  SlogP: 3.3818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227306  Sterimol/B1: 2.50666  Sterimol/B2: 3.56663  Sterimol/B3: 4.48272
  Sterimol/B4: 5.18768  Sterimol/L: 10.964 
 
 Surface and Volume Properties
  Accessible surface: 389.609  Positive charged surface: 321.171  Negative charged surface: 68.4381  Volume: 212.125
  Hydrophobic surface: 380.761  Hydrophilic surface: 8.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.