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CHEMBRIDGE-ZINC00390281

 MMsINC code: MMs00611990
Type: Neutral
Formula: C17H16N2O2
SMILES:   O(C)c1cc(O)c(cc1)-c1[nH]nc(C)c1-c1ccccc1
InChI:   InChI=1/C17H16N2O2/c1-11-16(12-6-4-3-5-7-12)17(19-18-11)14-9-8-13(21-2)10-15(14)20/h3-10,20H,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=80.9752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -4.6443  SlogP: 3.76632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146308  Sterimol/B1: 3.18133  Sterimol/B2: 3.40147  Sterimol/B3: 4.75168
  Sterimol/B4: 7.46349  Sterimol/L: 14.2038 
 
 Surface and Volume Properties
  Accessible surface: 514.628  Positive charged surface: 351.215  Negative charged surface: 163.413  Volume: 275.875
  Hydrophobic surface: 413.631  Hydrophilic surface: 100.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.