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IBS-ZINC02436666

 MMsINC code: MMs01863768
Type: Neutral
Formula: C21H22N2O4
SMILES:   O(C)c1cc(ccc1OC)-c1cn[nH]c1-c1ccc(OCC(C)=C)cc1O
InChI:   InChI=1/C21H22N2O4/c1-13(2)12-27-15-6-7-16(18(24)10-15)21-17(11-22-23-21)14-5-8-19(25-3)20(9-14)26-4/h5-11,24H,1,12H2,2-4H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=117.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.94485  SlogP: 4.4214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107787  Sterimol/B1: 3.39444  Sterimol/B2: 4.38972  Sterimol/B3: 5.87889
  Sterimol/B4: 7.10105  Sterimol/L: 17.2855 
 
 Surface and Volume Properties
  Accessible surface: 647.478  Positive charged surface: 458.985  Negative charged surface: 188.493  Volume: 358.125
  Hydrophobic surface: 498.178  Hydrophilic surface: 149.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.