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PUBCHEM-ZINC05132163

 MMsINC code: MMs03207125
Type: Neutral
Formula: C17H18O
SMILES:   O=C\C=C(\C=C\C=C(\C=C/c1ccccc1)/C)/C
InChI:   InChI=1/C17H18O/c1-15(7-6-8-16(2)13-14-18)11-12-17-9-4-3-5-10-17/h3-14H,1-2H3/b8-6+,12-11-,15-7+,16-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.33 g/mol  logS: -5.95577  SlogP: 4.3475  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196876  Sterimol/B1: 3.38323  Sterimol/B2: 4.15595  Sterimol/B3: 4.27559
  Sterimol/B4: 6.38076  Sterimol/L: 12.2505 
 
 Surface and Volume Properties
  Accessible surface: 496.222  Positive charged surface: 281.301  Negative charged surface: 214.921  Volume: 263.125
  Hydrophobic surface: 429.469  Hydrophilic surface: 66.753
 
 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.