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PUBCHEM-ZINC00441800

 MMsINC code: MMs02683945
Type: Neutral
Formula: C16H13NO2
SMILES:   o1nc(cc1-c1ccccc1O)-c1ccccc1C
InChI:   InChI=1/C16H13NO2/c1-11-6-2-3-7-12(11)14-10-16(19-17-14)13-8-4-5-9-15(13)18/h2-10,18H,1H3

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Potential Energy
Epot(MMFF94)=90.6904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.285 g/mol  logS: -4.93356  SlogP: 4.02262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325092  Sterimol/B1: 2.12869  Sterimol/B2: 2.56994  Sterimol/B3: 3.60901
  Sterimol/B4: 6.56888  Sterimol/L: 15.4319 
 
 Surface and Volume Properties
  Accessible surface: 483.192  Positive charged surface: 264.519  Negative charged surface: 218.673  Volume: 246.125
  Hydrophobic surface: 423.674  Hydrophilic surface: 59.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.