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ENAMINE-ZINC03291093

 MMsINC code: MMs01353343
Type: Neutral
Formula: C14H17IN2O4
SMILES:   Ic1cc(ccc1)C(OCC(=O)NC(=O)NC(C)(C)C)=O
InChI:   InChI=1/C14H17IN2O4/c1-14(2,3)17-13(20)16-11(18)8-21-12(19)9-5-4-6-10(15)7-9/h4-7H,8H2,1-3H3,(H2,16,17,18,20)

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Potential Energy
Epot(MMFF94)=47.6515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.204 g/mol  logS: -4.14086  SlogP: 2.0723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245851  Sterimol/B1: 2.37506  Sterimol/B2: 4.87417  Sterimol/B3: 5.14258
  Sterimol/B4: 5.14275  Sterimol/L: 18.0588 
 
 Surface and Volume Properties
  Accessible surface: 586.533  Positive charged surface: 306.273  Negative charged surface: 280.26  Volume: 298.875
  Hydrophobic surface: 409.676  Hydrophilic surface: 176.857
 
 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.