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PUBCHEM-ZINC06484723

 MMsINC code: MMs03760881
Type: Neutral
Formula: C20H26O2
SMILES:   O1C(=CC(=CC1=O)C)\C=C(/C=C/C=1C(CCCC=1C)(C)C)\C
InChI:   InChI=1/C20H26O2/c1-14(11-17-12-15(2)13-19(21)22-17)8-9-18-16(3)7-6-10-20(18,4)5/h8-9,11-13H,6-7,10H2,1-5H3/b9-8+,14-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.426 g/mol  logS: -7.29056  SlogP: 5.4025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11539  Sterimol/B1: 3.4792  Sterimol/B2: 3.55985  Sterimol/B3: 5.00336
  Sterimol/B4: 6.8  Sterimol/L: 14.788 
 
 Surface and Volume Properties
  Accessible surface: 545.483  Positive charged surface: 358.125  Negative charged surface: 187.359  Volume: 321.625
  Hydrophobic surface: 475.638  Hydrophilic surface: 69.845
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.