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CHEMBRIDGE-ZINC00152040

 MMsINC code: MMs00592487
Type: Neutral
Formula: C11H13IN2O2
SMILES:   Ic1ccc(NC(=O)N2CCOCC2)cc1
InChI:   InChI=1/C11H13IN2O2/c12-9-1-3-10(4-2-9)13-11(15)14-5-7-16-8-6-14/h1-4H,5-8H2,(H,13,15)

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Potential Energy
Epot(MMFF94)=52.4767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.141 g/mol  logS: -2.6052  SlogP: 2.1553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394041  Sterimol/B1: 2.49172  Sterimol/B2: 3.03926  Sterimol/B3: 3.17549
  Sterimol/B4: 5.06817  Sterimol/L: 15.1315 
 
 Surface and Volume Properties
  Accessible surface: 463.922  Positive charged surface: 271.641  Negative charged surface: 192.281  Volume: 230.125
  Hydrophobic surface: 417.947  Hydrophilic surface: 45.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.