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IBS-ZINC02138605

 MMsINC code: MMs01794371
Type: Neutral
Formula: C19H20N2O6
SMILES:   O1c2c(OC1)cc1c(C(Nc3cc(C(O)=O)c(O)cc3)N(CC1)C)c2OC
InChI:   InChI=1/C19H20N2O6/c1-21-6-5-10-7-14-16(27-9-26-14)17(25-2)15(10)18(21)20-11-3-4-13(22)12(8-11)19(23)24/h3-4,7-8,18,20,22H,5-6,9H2,1-2H3,(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.377 g/mol  logS: -2.52466  SlogP: 2.52177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123977  Sterimol/B1: 2.46518  Sterimol/B2: 3.49906  Sterimol/B3: 4.2813
  Sterimol/B4: 9.00654  Sterimol/L: 14.7319 
 
 Surface and Volume Properties
  Accessible surface: 573.432  Positive charged surface: 431.365  Negative charged surface: 142.067  Volume: 333.25
  Hydrophobic surface: 368.762  Hydrophilic surface: 204.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs01794372
IBS-ZINC02138605