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ENAMINE-ZINC05017611

 MMsINC code: MMs01575298
Type: Neutral
Formula: C22H19NO6
SMILES:   o1nc(C)c(COC(=O)c2ccccc2C(=O)c2cc3OCCOc3cc2)c1C
InChI:   InChI=1/C22H19NO6/c1-13-18(14(2)29-23-13)12-28-22(25)17-6-4-3-5-16(17)21(24)15-7-8-19-20(11-15)27-10-9-26-19/h3-8,11H,9-10,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.395 g/mol  logS: -5.13005  SlogP: 3.91704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136237  Sterimol/B1: 2.32035  Sterimol/B2: 4.34379  Sterimol/B3: 6.21456
  Sterimol/B4: 8.22524  Sterimol/L: 16.0738 
 
 Surface and Volume Properties
  Accessible surface: 652.183  Positive charged surface: 394.228  Negative charged surface: 257.955  Volume: 360
  Hydrophobic surface: 558.039  Hydrophilic surface: 94.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.