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KEYORGANICS-ZINC01398157

 MMsINC code: MMs02104656
Type: Neutral
Formula: C17H15NO3
SMILES:   o1nc(cc1COc1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C17H15NO3/c1-19-14-9-7-13(8-10-14)17-11-16(21-18-17)12-20-15-5-3-2-4-6-15/h2-11H,12H2,1H3

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Potential Energy
Epot(MMFF94)=85.7961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.311 g/mol  logS: -4.44799  SlogP: 4.1956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385466  Sterimol/B1: 2.1938  Sterimol/B2: 3.33121  Sterimol/B3: 3.97344
  Sterimol/B4: 5.8791  Sterimol/L: 18.9978 
 
 Surface and Volume Properties
  Accessible surface: 546.775  Positive charged surface: 318.975  Negative charged surface: 227.8  Volume: 272.75
  Hydrophobic surface: 492.905  Hydrophilic surface: 53.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.