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CHEMBRIDGE-ZINC00184301

 MMsINC code: MMs00593839
Type: Neutral
Formula: C18H18N2O3
SMILES:   O(c1c([nH]nc1C)-c1ccc(OCC)cc1O)c1ccccc1
InChI:   InChI=1/C18H18N2O3/c1-3-22-14-9-10-15(16(21)11-14)17-18(12(2)19-20-17)23-13-7-5-4-6-8-13/h4-11,21H,3H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=85.6013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.353 g/mol  logS: -4.32784  SlogP: 4.28172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129587  Sterimol/B1: 3.8373  Sterimol/B2: 3.9998  Sterimol/B3: 5.44671
  Sterimol/B4: 5.46462  Sterimol/L: 15.233 
 
 Surface and Volume Properties
  Accessible surface: 572.739  Positive charged surface: 369.46  Negative charged surface: 203.279  Volume: 301.5
  Hydrophobic surface: 446.499  Hydrophilic surface: 126.24
 
 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.