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ENAMINE-ZINC02642343

 MMsINC code: MMs01269654
Type: Neutral
Formula: C19H20N2O5
SMILES:   o1nc(C)c(COc2ccc(cc2)C(OCc2c(noc2C)C)=O)c1C
InChI:   InChI=1/C19H20N2O5/c1-11-17(13(3)25-20-11)9-23-16-7-5-15(6-8-16)19(22)24-10-18-12(2)21-26-14(18)4/h5-8H,9-10H2,1-4H3

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Potential Energy
Epot(MMFF94)=88.0543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.378 g/mol  logS: -3.89905  SlogP: 4.36508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820092  Sterimol/B1: 2.09452  Sterimol/B2: 3.56999  Sterimol/B3: 5.55164
  Sterimol/B4: 7.14877  Sterimol/L: 17.5839 
 
 Surface and Volume Properties
  Accessible surface: 647.258  Positive charged surface: 356.661  Negative charged surface: 290.597  Volume: 334.625
  Hydrophobic surface: 546.28  Hydrophilic surface: 100.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.