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ENAMINE-ZINC03511398

 MMsINC code: MMs01483165
Type: Neutral
Formula: C13H13IN2O4
SMILES:   Ic1ccccc1C(OCC(=O)NC(=O)NCC=C)=O
InChI:   InChI=1/C13H13IN2O4/c1-2-7-15-13(19)16-11(17)8-20-12(18)9-5-3-4-6-10(9)14/h2-6H,1,7-8H2,(H2,15,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.161 g/mol  logS: -3.65546  SlogP: 1.4598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00921972  Sterimol/B1: 2.22643  Sterimol/B2: 3.28773  Sterimol/B3: 4.18479
  Sterimol/B4: 5.60177  Sterimol/L: 19.0327 
 
 Surface and Volume Properties
  Accessible surface: 564.801  Positive charged surface: 297.278  Negative charged surface: 267.523  Volume: 277.625
  Hydrophobic surface: 372.92  Hydrophilic surface: 191.881
 
 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.