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IBS-ZINC00543335

 MMsINC code: MMs01751592
Type: Neutral
Formula: C18H18N2O3
SMILES:   O(C)c1ccccc1-c1c[nH]nc1-c1ccc(OCC)cc1O
InChI:   InChI=1/C18H18N2O3/c1-3-23-12-8-9-14(16(21)10-12)18-15(11-19-20-18)13-6-4-5-7-17(13)22-2/h4-11,21H,3H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=96.4964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.353 g/mol  logS: -4.7085  SlogP: 3.8566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231905  Sterimol/B1: 3.69883  Sterimol/B2: 5.10836  Sterimol/B3: 5.50374
  Sterimol/B4: 5.7716  Sterimol/L: 14.1536 
 
 Surface and Volume Properties
  Accessible surface: 555.616  Positive charged surface: 379.242  Negative charged surface: 176.374  Volume: 302.25
  Hydrophobic surface: 404.503  Hydrophilic surface: 151.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.