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PUBCHEM-ZINC05996803

 MMsINC code: MMs03480817
Type: Neutral
Formula: C15H18O2
SMILES:   O(C(=O)C\C=C\C=C\C=C/C=C\C=C/C=C)C
InChI:   InChI=1/C15H18O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-13H,1,14H2,2H3/b5-4-,7-6-,9-8-,11-10+,13-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.307 g/mol  logS: -6.35391  SlogP: 3.5165  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0185055  Sterimol/B1: 2.42528  Sterimol/B2: 2.9799  Sterimol/B3: 4.47481
  Sterimol/B4: 5.40696  Sterimol/L: 20.2059 
 
 Surface and Volume Properties
  Accessible surface: 549.695  Positive charged surface: 319.461  Negative charged surface: 230.234  Volume: 259.125
  Hydrophobic surface: 454.727  Hydrophilic surface: 94.968
 
 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.