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ASINEX-ZINC04091715

 MMsINC code: MMs00302473
Type: Neutral
Formula: C15H16N2O4
SMILES:   Oc1ccc(cc1)C1NC(=O)NC(C)=C1C(OCC=C)=O
InChI:   InChI=1/C15H16N2O4/c1-3-8-21-14(19)12-9(2)16-15(20)17-13(12)10-4-6-11(18)7-5-10/h3-7,13,18H,1,8H2,2H3,(H2,16,17,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.303 g/mol  logS: -2.65184  SlogP: 1.8448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162988  Sterimol/B1: 2.52004  Sterimol/B2: 2.70436  Sterimol/B3: 4.63883
  Sterimol/B4: 8.06971  Sterimol/L: 12.9737 
 
 Surface and Volume Properties
  Accessible surface: 500.619  Positive charged surface: 310.553  Negative charged surface: 190.067  Volume: 269.25
  Hydrophobic surface: 285.084  Hydrophilic surface: 215.535
 
 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.