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CHEMDIV-ZINC06838887

 MMsINC code: MMs01045274
Type: Neutral
Formula: C13H16N2O3
SMILES:   o1nc(c2cc(ccc12)C)CC(=O)NCCOC
InChI:   InChI=1/C13H16N2O3/c1-9-3-4-12-10(7-9)11(15-18-12)8-13(16)14-5-6-17-2/h3-4,7H,5-6,8H2,1-2H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=45.0907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.282 g/mol  logS: -2.85499  SlogP: 1.44129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513853  Sterimol/B1: 1.969  Sterimol/B2: 3.17162  Sterimol/B3: 3.30672
  Sterimol/B4: 7.52934  Sterimol/L: 15.1471 
 
 Surface and Volume Properties
  Accessible surface: 507.701  Positive charged surface: 353.318  Negative charged surface: 150.444  Volume: 242.25
  Hydrophobic surface: 432.932  Hydrophilic surface: 74.769
 
 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.