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CHEMBRIDGE-ZINC00239611

 MMsINC code: MMs00597533
Type: Neutral
Formula: C19H20N2O3
SMILES:   O(c1c([nH]nc1C)-c1ccc(OC(C)C)cc1O)c1ccccc1
InChI:   InChI=1/C19H20N2O3/c1-12(2)23-15-9-10-16(17(22)11-15)18-19(13(3)20-21-18)24-14-7-5-4-6-8-14/h4-12,22H,1-3H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=110.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -4.65505  SlogP: 4.67022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105905  Sterimol/B1: 3.73777  Sterimol/B2: 3.75647  Sterimol/B3: 4.10001
  Sterimol/B4: 7.4143  Sterimol/L: 15.2912 
 
 Surface and Volume Properties
  Accessible surface: 579.512  Positive charged surface: 372.39  Negative charged surface: 207.122  Volume: 316.125
  Hydrophobic surface: 455.322  Hydrophilic surface: 124.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.