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ENAMINE-ZINC05461054

 MMsINC code: MMs01616126
Type: Neutral
Formula: C21H22N2O6
SMILES:   O1CCOc2c1cc(N1CC(CC1=O)C(=O)Nc1ccc(OC)cc1OC)cc2
InChI:   InChI=1/C21H22N2O6/c1-26-15-4-5-16(18(11-15)27-2)22-21(25)13-9-20(24)23(12-13)14-3-6-17-19(10-14)29-8-7-28-17/h3-6,10-11,13H,7-9,12H2,1-2H3,(H,22,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.415 g/mol  logS: -3.61501  SlogP: 2.4666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257338  Sterimol/B1: 1.969  Sterimol/B2: 2.79517  Sterimol/B3: 4.69221
  Sterimol/B4: 8.36425  Sterimol/L: 20.9717 
 
 Surface and Volume Properties
  Accessible surface: 664.564  Positive charged surface: 503.178  Negative charged surface: 161.386  Volume: 363.125
  Hydrophobic surface: 561.805  Hydrophilic surface: 102.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.