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ENAMINE-ZINC05450018

 MMsINC code: MMs01615643
Type: Neutral
Formula: C20H20N2O6
SMILES:   O1c2cc(ccc2OC1)C1(NC(=O)N(CCOc2ccc(OC)cc2)C1=O)C
InChI:   InChI=1/C20H20N2O6/c1-20(13-3-8-16-17(11-13)28-12-27-16)18(23)22(19(24)21-20)9-10-26-15-6-4-14(25-2)5-7-15/h3-8,11H,9-10,12H2,1-2H3,(H,21,24)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.388 g/mol  logS: -3.9798  SlogP: 2.5814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129072  Sterimol/B1: 3.53746  Sterimol/B2: 4.12197  Sterimol/B3: 4.36008
  Sterimol/B4: 8.94876  Sterimol/L: 15.3122 
 
 Surface and Volume Properties
  Accessible surface: 635.71  Positive charged surface: 432.105  Negative charged surface: 203.606  Volume: 346.875
  Hydrophobic surface: 475.674  Hydrophilic surface: 160.036
 
 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.