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CHEMDIV-ZINC00138785

 MMsINC code: MMs00834468
Type: Neutral
Formula: C17H15NO3
SMILES:   o1nc(C)c(c1-c1ccc(OC)cc1O)-c1ccccc1
InChI:   InChI=1/C17H15NO3/c1-11-16(12-6-4-3-5-7-12)17(21-18-11)14-9-8-13(20-2)10-15(14)19/h3-10,19H,1-2H3

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Potential Energy
Epot(MMFF94)=108.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.311 g/mol  logS: -4.85461  SlogP: 4.03122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704464  Sterimol/B1: 3.4077  Sterimol/B2: 3.43191  Sterimol/B3: 3.9154
  Sterimol/B4: 7.37916  Sterimol/L: 13.9336 
 
 Surface and Volume Properties
  Accessible surface: 507.651  Positive charged surface: 321.849  Negative charged surface: 185.802  Volume: 270.25
  Hydrophobic surface: 428.635  Hydrophilic surface: 79.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.