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PUBCHEM-ZINC05430734

 MMsINC code: MMs03267773
Type: Neutral
Formula: C28H47NO
SMILES:   O1N(C)C1CC\C(=C\CC\C(=C\CC\C=C(/CC\C=C(/CCC=C(C)C)\C)\C)\C)\
C
InChI:   InChI=1/C28H47NO/c1-23(2)13-10-16-26(5)19-11-17-24(3)14-8-9-15-25(4)18-12-20-27(6)21-22-28-29(7)30-28/h13-15,19-20,28H,8-12,16-18,21-22H2,1-7H3/b24-14+,25-15+,26-19+,27-20+/t28-,29+/m1/s1

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Potential Energy
Epot(MMFF94)=103.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.69 g/mol  logS: -8.81868  SlogP: 8.8419  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0398222  Sterimol/B1: 2.8642  Sterimol/B2: 3.57711  Sterimol/B3: 5.66691
  Sterimol/B4: 6.06759  Sterimol/L: 27.0351 
 
 Surface and Volume Properties
  Accessible surface: 891.53  Positive charged surface: 631.819  Negative charged surface: 259.711  Volume: 492.375
  Hydrophobic surface: 819.97  Hydrophilic surface: 71.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.