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PUBCHEM-ZINC00044392

 MMsINC code: MMs02629419
Type: Neutral
Formula: C18H18N2O3
SMILES:   O(C)c1c(OC)c2c(cc1OC)c1CCc3c(n[nH]c3)-c1cc2
InChI:   InChI=1/C18H18N2O3/c1-21-15-8-14-11-5-4-10-9-19-20-16(10)12(11)6-7-13(14)17(22-2)18(15)23-3/h6-9H,4-5H2,1-3H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=119.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.353 g/mol  logS: -4.77747  SlogP: 3.35424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495844  Sterimol/B1: 2.32202  Sterimol/B2: 2.88547  Sterimol/B3: 3.53472
  Sterimol/B4: 9.05404  Sterimol/L: 15.3364 
 
 Surface and Volume Properties
  Accessible surface: 543.263  Positive charged surface: 420.219  Negative charged surface: 111.944  Volume: 295.625
  Hydrophobic surface: 433.917  Hydrophilic surface: 109.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.