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PUBCHEM-ZINC05157374

 MMsINC code: MMs03213831
Type: Neutral
Formula: C15H16O2
SMILES:   OC(=O)\C=C/C=C\C=C/C=C\C=C\C=C\C=C
InChI:   InChI=1/C15H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H,1H2,(H,16,17)/b4-3+,6-5+,8-7-,10-9-,12-11-,14-13-

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Potential Energy
Epot(MMFF94)=80.6374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.291 g/mol  logS: -6.87893  SlogP: 3.5942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00102425  Sterimol/B1: 2.14693  Sterimol/B2: 2.36397  Sterimol/B3: 3.05204
  Sterimol/B4: 4.77101  Sterimol/L: 20.2941 
 
 Surface and Volume Properties
  Accessible surface: 524.016  Positive charged surface: 249.516  Negative charged surface: 274.5  Volume: 248.25
  Hydrophobic surface: 394.957  Hydrophilic surface: 129.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03213832
PUBCHEM-ZINC05157374