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NIH-ZINC00440767

 MMsINC code: MMs02521570
Type: Neutral
Formula: C17H16N2O3
SMILES:   O1c2cc(ccc2OC1)C(O)c1nc2c(n1CC)cccc2
InChI:   InChI=1/C17H16N2O3/c1-2-19-13-6-4-3-5-12(13)18-17(19)16(20)11-7-8-14-15(9-11)22-10-21-14/h3-9,16,20H,2,10H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=65.3437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -3.35164  SlogP: 3.2285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189699  Sterimol/B1: 2.50759  Sterimol/B2: 4.36083  Sterimol/B3: 4.66817
  Sterimol/B4: 7.90779  Sterimol/L: 14.3923 
 
 Surface and Volume Properties
  Accessible surface: 517.396  Positive charged surface: 315.843  Negative charged surface: 201.553  Volume: 279.5
  Hydrophobic surface: 386.009  Hydrophilic surface: 131.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.