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ENAMINE-ZINC03391222

 MMsINC code: MMs01413606
Type: Neutral
Formula: C13H15IN2O4
SMILES:   Ic1ccccc1C(OCC(=O)NC(=O)NC(C)C)=O
InChI:   InChI=1/C13H15IN2O4/c1-8(2)15-13(19)16-11(17)7-20-12(18)9-5-3-4-6-10(9)14/h3-6,8H,7H2,1-2H3,(H2,15,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.177 g/mol  logS: -3.81365  SlogP: 1.6822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190747  Sterimol/B1: 2.45595  Sterimol/B2: 4.07647  Sterimol/B3: 4.73863
  Sterimol/B4: 4.99923  Sterimol/L: 17.9444 
 
 Surface and Volume Properties
  Accessible surface: 563.904  Positive charged surface: 311.939  Negative charged surface: 251.965  Volume: 278.625
  Hydrophobic surface: 399.372  Hydrophilic surface: 164.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.