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ENAMINE-ZINC04549729

 MMsINC code: MMs01547046
Type: Neutral
Formula: C23H27NO6
SMILES:   O1C(CN(CC1C)C(=O)COC(=O)c1cc(OC)c(OCc2ccccc2)cc1)C
InChI:   InChI=1/C23H27NO6/c1-16-12-24(13-17(2)30-16)22(25)15-29-23(26)19-9-10-20(21(11-19)27-3)28-14-18-7-5-4-6-8-18/h4-11,16-17H,12-15H2,1-3H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.47 g/mol  logS: -4.64775  SlogP: 3.3332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303089  Sterimol/B1: 2.44603  Sterimol/B2: 3.57335  Sterimol/B3: 3.87774
  Sterimol/B4: 8.88848  Sterimol/L: 22.3804 
 
 Surface and Volume Properties
  Accessible surface: 741.678  Positive charged surface: 502.263  Negative charged surface: 239.415  Volume: 399.375
  Hydrophobic surface: 602.939  Hydrophilic surface: 138.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.