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ENAMINE-ZINC03391383

 MMsINC code: MMs01413677
Type: Neutral
Formula: C12H13IN2O4
SMILES:   Ic1ccccc1C(OCC(=O)NC(=O)NCC)=O
InChI:   InChI=1/C12H13IN2O4/c1-2-14-12(18)15-10(16)7-19-11(17)8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3,(H2,14,15,16,18)

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Potential Energy
Epot(MMFF94)=46.8495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.15 g/mol  logS: -3.48644  SlogP: 1.2937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00658018  Sterimol/B1: 2.37501  Sterimol/B2: 2.37828  Sterimol/B3: 4.3608
  Sterimol/B4: 5.43057  Sterimol/L: 18.0659 
 
 Surface and Volume Properties
  Accessible surface: 540.277  Positive charged surface: 302.36  Negative charged surface: 237.917  Volume: 264.5
  Hydrophobic surface: 386.242  Hydrophilic surface: 154.035
 
 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.