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ENAMINE-ZINC03294759

 MMsINC code: MMs01355235
Type: Neutral
Formula: C13H15IN2O4
SMILES:   Ic1cc(ccc1)C(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)9-4-3-5-10(14)6-9/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)=31.5214 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: 0.0190635  Sterimol/B1: 2.18087  Sterimol/B2: 4.35461  Sterimol/B3: 5.04908
  Sterimol/B4: 5.1046  Sterimol/L: 17.9504 
 
 Surface and Volume Properties
  Accessible surface: 572.779  Positive charged surface: 303.28  Negative charged surface: 269.499  Volume: 283
  Hydrophobic surface: 389.74  Hydrophilic surface: 183.039
 
 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.