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IBS-ZINC01447943

 MMsINC code: MMs01767948
Type: Neutral
Formula: C21H22N2O4
SMILES:   O1CCOc2c1cc(cc2)-c1c(n[nH]c1C)-c1cc(CC)c(OC)cc1O
InChI:   InChI=1/C21H22N2O4/c1-4-13-9-15(16(24)11-18(13)25-3)21-20(12(2)22-23-21)14-5-6-17-19(10-14)27-8-7-26-17/h5-6,9-11,24H,4,7-8H2,1-3H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=109.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -5.56959  SlogP: 4.09989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118197  Sterimol/B1: 2.46459  Sterimol/B2: 3.35432  Sterimol/B3: 4.79333
  Sterimol/B4: 9.74812  Sterimol/L: 14.6661 
 
 Surface and Volume Properties
  Accessible surface: 603.957  Positive charged surface: 449.045  Negative charged surface: 154.913  Volume: 349.75
  Hydrophobic surface: 460.117  Hydrophilic surface: 143.84
 
 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.