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PUBCHEM-ZINC06797266

 MMsINC code: MMs03864085
Type: Neutral
Formula: C17H17IN2O3
SMILES:   Ic1ccc(cc1)/C(=N/OC(=O)COc1cc(ccc1C)C)/N
InChI:   InChI=1/C17H17IN2O3/c1-11-3-4-12(2)15(9-11)22-10-16(21)23-20-17(19)13-5-7-14(18)8-6-13/h3-9H,10H2,1-2H3,(H2,19,20)

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Potential Energy
Epot(MMFF94)=107.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.238 g/mol  logS: -5.63096  SlogP: 3.15054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00492395  Sterimol/B1: 2.09508  Sterimol/B2: 2.51232  Sterimol/B3: 2.51609
  Sterimol/B4: 7.621  Sterimol/L: 20.2637 
 
 Surface and Volume Properties
  Accessible surface: 630.58  Positive charged surface: 325.895  Negative charged surface: 304.686  Volume: 327.75
  Hydrophobic surface: 522.081  Hydrophilic surface: 108.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.