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NCID-ZINC05030069

 MMsINC code: MMs02430437
Type: Neutral
Formula: C17H16O
SMILES:   O=C\C=C/C=C\C=C/C=C\C=C/c1ccccc1
InChI:   InChI=1/C17H16O/c18-16-12-7-5-3-1-2-4-6-9-13-17-14-10-8-11-15-17/h1-16H/b2-1-,5-3-,6-4-,12-7-,13-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.314 g/mol  logS: -6.42769  SlogP: 4.1235  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0115243  Sterimol/B1: 2.53942  Sterimol/B2: 2.67964  Sterimol/B3: 2.73527
  Sterimol/B4: 5.80676  Sterimol/L: 18.4498 
 
 Surface and Volume Properties
  Accessible surface: 507.801  Positive charged surface: 246.695  Negative charged surface: 261.105  Volume: 259.125
  Hydrophobic surface: 442.143  Hydrophilic surface: 65.658
 
 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.