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KEYORGANICS-ZINC01398124

 MMsINC code: MMs02104631
Type: Neutral
Formula: C17H15NO3
SMILES:   o1nc(cc1COc1ccccc1OC)-c1ccccc1
InChI:   InChI=1/C17H15NO3/c1-19-16-9-5-6-10-17(16)20-12-14-11-15(18-21-14)13-7-3-2-4-8-13/h2-11H,12H2,1H3

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Potential Energy
Epot(MMFF94)=92.3906 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: 0.0565729  Sterimol/B1: 2.42059  Sterimol/B2: 3.59853  Sterimol/B3: 4.35397
  Sterimol/B4: 7.34045  Sterimol/L: 17.2279 
 
 Surface and Volume Properties
  Accessible surface: 546.948  Positive charged surface: 318.984  Negative charged surface: 227.964  Volume: 273.5
  Hydrophobic surface: 497.837  Hydrophilic surface: 49.111
 
 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.