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ASINEX-ZINC00195034

 MMsINC code: MMs00089756
Type: Neutral
Formula: C13H14N2O4
SMILES:   Oc1ccc(cc1)C1NC(=O)NC(C)=C1C(OC)=O
InChI:   InChI=1/C13H14N2O4/c1-7-10(12(17)19-2)11(15-13(18)14-7)8-3-5-9(16)6-4-8/h3-6,11,16H,1-2H3,(H2,14,15,18)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.265 g/mol  logS: -2.15561  SlogP: 1.2886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197167  Sterimol/B1: 2.35403  Sterimol/B2: 4.70252  Sterimol/B3: 4.72253
  Sterimol/B4: 5.97162  Sterimol/L: 11.7828 
 
 Surface and Volume Properties
  Accessible surface: 458.932  Positive charged surface: 308.268  Negative charged surface: 150.664  Volume: 236.375
  Hydrophobic surface: 291.187  Hydrophilic surface: 167.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.