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IBS-ZINC05191626

 MMsINC code: MMs01928597
Type: Neutral
Formula: C19H18N2O5
SMILES:   O(c1c[nH]nc1-c1ccc(OCC)cc1O)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C19H18N2O5/c1-3-25-14-8-9-15(16(22)10-14)18-17(11-20-21-18)26-13-6-4-12(5-7-13)19(23)24-2/h4-11,22H,3H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=102.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.362 g/mol  logS: -4.39618  SlogP: 3.7599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331493  Sterimol/B1: 2.56456  Sterimol/B2: 3.31286  Sterimol/B3: 3.73103
  Sterimol/B4: 8.92286  Sterimol/L: 19.2087 
 
 Surface and Volume Properties
  Accessible surface: 629.989  Positive charged surface: 426.314  Negative charged surface: 203.675  Volume: 327.125
  Hydrophobic surface: 439.575  Hydrophilic surface: 190.414
 
 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.