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ENAMINE-ZINC03391406

 MMsINC code: MMs01413693
Type: Neutral
Formula: C13H15IN2O4
SMILES:   Ic1ccccc1C(OCC(=O)NC(=O)NCCC)=O
InChI:   InChI=1/C13H15IN2O4/c1-2-7-15-13(19)16-11(17)8-20-12(18)9-5-3-4-6-10(9)14/h3-6H,2,7-8H2,1H3,(H2,15,16,17,19)

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Potential Energy
Epot(MMFF94)=46.8564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.177 g/mol  logS: -3.68821  SlogP: 1.6838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00687982  Sterimol/B1: 2.37544  Sterimol/B2: 2.37849  Sterimol/B3: 3.84038
  Sterimol/B4: 5.95238  Sterimol/L: 19.3045 
 
 Surface and Volume Properties
  Accessible surface: 569.159  Positive charged surface: 326.314  Negative charged surface: 242.846  Volume: 279.625
  Hydrophobic surface: 415.952  Hydrophilic surface: 153.207
 
 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.