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PUBCHEM-ZINC06563243

 MMsINC code: MMs03797242
Type: Neutral
Formula: C23H27NO6
SMILES:   O1C(=CC(CC1OCCCCO)c1c2c(n(c1)C(=O)C)cccc2)C(OCC=C)=O
InChI:   InChI=1/C23H27NO6/c1-3-11-29-23(27)21-13-17(14-22(30-21)28-12-7-6-10-25)19-15-24(16(2)26)20-9-5-4-8-18(19)20/h3-5,8-9,13,15,17,22,25H,1,6-7,10-12,14H2,2H3/t17-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.47 g/mol  logS: -3.94466  SlogP: 3.5336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128749  Sterimol/B1: 2.44273  Sterimol/B2: 6.80224  Sterimol/B3: 7.06964
  Sterimol/B4: 8.1616  Sterimol/L: 18.8857 
 
 Surface and Volume Properties
  Accessible surface: 764.349  Positive charged surface: 493.105  Negative charged surface: 266.241  Volume: 402.625
  Hydrophobic surface: 543.963  Hydrophilic surface: 220.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.