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ASINEX-ZINC05006394

 MMsINC code: MMs00434006
Type: Ionized
Formula: C17H19N2O4-
SMILES:   O=C(Nc1ccc(cc1)C(=O)N)C1CC(C)=C(CC1C(=O)[O-])C
InChI:   InChI=1/C17H20N2O4/c1-9-7-13(14(17(22)23)8-10(9)2)16(21)19-12-5-3-11(4-6-12)15(18)20/h3-6,13-14H,7-8H2,1-2H3,(H2,18,20)(H,19,21)(H,22,23)/p-1/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.349 g/mol  logS: -2.68764  SlogP: 0.8365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119513  Sterimol/B1: 2.25082  Sterimol/B2: 2.96698  Sterimol/B3: 5.06773
  Sterimol/B4: 6.98912  Sterimol/L: 15.3045 
 
 Surface and Volume Properties
  Accessible surface: 543.263  Positive charged surface: 330.913  Negative charged surface: 212.35  Volume: 298.25
  Hydrophobic surface: 348.315  Hydrophilic surface: 194.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00434005
ASINEX-ZINC05006394