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ENAMINE-ZINC07004910

 MMsINC code: MMs01718929
Type: Neutral
Formula: C17H15NO2
SMILES:   o1nc(cc1C)COc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C17H15NO2/c1-13-11-16(18-20-13)12-19-17-9-7-15(8-10-17)14-5-3-2-4-6-14/h2-11H,12H2,1H3

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Potential Energy
Epot(MMFF94)=88.6325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.312 g/mol  logS: -4.7422  SlogP: 4.49542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00424932  Sterimol/B1: 2.37299  Sterimol/B2: 2.51176  Sterimol/B3: 2.85073
  Sterimol/B4: 4.69331  Sterimol/L: 18.5925 
 
 Surface and Volume Properties
  Accessible surface: 523.736  Positive charged surface: 265.603  Negative charged surface: 247.061  Volume: 263.75
  Hydrophobic surface: 489.95  Hydrophilic surface: 33.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.