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IBS-ZINC05389305

 MMsINC code: MMs01945224
Type: Neutral
Formula: C19H20N2O6
SMILES:   O1c2c(OCC1CNC(=O)C(=O)Nc1ccc(OC)cc1OC)cccc2
InChI:   InChI=1/C19H20N2O6/c1-24-12-7-8-14(17(9-12)25-2)21-19(23)18(22)20-10-13-11-26-15-5-3-4-6-16(15)27-13/h3-9,13H,10-11H2,1-2H3,(H,20,22)(H,21,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.377 g/mol  logS: -3.90424  SlogP: 1.5985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463166  Sterimol/B1: 2.0801  Sterimol/B2: 2.90112  Sterimol/B3: 4.67077
  Sterimol/B4: 8.25498  Sterimol/L: 19.3001 
 
 Surface and Volume Properties
  Accessible surface: 654.965  Positive charged surface: 466.95  Negative charged surface: 188.015  Volume: 336.875
  Hydrophobic surface: 530.697  Hydrophilic surface: 124.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.