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VITASM-ZINC04691448

 MMsINC code: MMs03957374
Type: Neutral
Formula: C17H18N2O3
SMILES:   O=C1N(C=CC=C1)\C(=C/c1ccccc1)\C(=O)NCCOC
InChI:   InChI=1/C17H18N2O3/c1-22-12-10-18-17(21)15(13-14-7-3-2-4-8-14)19-11-6-5-9-16(19)20/h2-9,11,13H,10,12H2,1H3,(H,18,21)/b15-13+

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Potential Energy
Epot(MMFF94)=100.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.342 g/mol  logS: -3.23883  SlogP: 1.7022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125688  Sterimol/B1: 2.61704  Sterimol/B2: 2.7411  Sterimol/B3: 4.93215
  Sterimol/B4: 6.79771  Sterimol/L: 14.544 
 
 Surface and Volume Properties
  Accessible surface: 535.748  Positive charged surface: 358.331  Negative charged surface: 177.417  Volume: 291.125
  Hydrophobic surface: 475.457  Hydrophilic surface: 60.291
 
 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.