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PUBCHEM-ZINC06068791

 MMsINC code: MMs03521682
Type: Neutral
Formula: C25H33NO2
SMILES:   Oc1c(c2c([n+]([O-])c1C)cccc2)C\C=C(/CC\C=C(/CCC=C(C)C)\C)\C
InChI:   InChI=1/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-23-22-14-6-7-15-24(22)26(28)21(5)25(23)27/h6-7,10,12,14-16,27H,8-9,11,13,17H2,1-5H3/b19-12-,20-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.544 g/mol  logS: -7.78483  SlogP: 6.44889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169335  Sterimol/B1: 2.21161  Sterimol/B2: 4.71645  Sterimol/B3: 5.41215
  Sterimol/B4: 8.93059  Sterimol/L: 16.7638 
 
 Surface and Volume Properties
  Accessible surface: 706.711  Positive charged surface: 442.901  Negative charged surface: 259.191  Volume: 413.375
  Hydrophobic surface: 617.196  Hydrophilic surface: 89.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.