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PUBCHEM-ZINC05413286

 MMsINC code: MMs03261227
Type: Neutral
Formula: C15H20O
SMILES:   O=C\C=C/C=C\C=C\C=C\C1CCCCC1
InChI:   InChI=1/C15H20O/c16-14-10-5-3-1-2-4-7-11-15-12-8-6-9-13-15/h1-5,7,10-11,14-15H,6,8-9,12-13H2/b3-1-,4-2+,10-5-,11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.324 g/mol  logS: -6.32194  SlogP: 3.9904  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0445539  Sterimol/B1: 3.57736  Sterimol/B2: 3.62419  Sterimol/B3: 3.62434
  Sterimol/B4: 4.11993  Sterimol/L: 17.8862 
 
 Surface and Volume Properties
  Accessible surface: 502.445  Positive charged surface: 316.278  Negative charged surface: 186.166  Volume: 246.25
  Hydrophobic surface: 430.29  Hydrophilic surface: 72.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.