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NANOSIN-ZINC01516392

 MMsINC code: MMs02198745
Type: Neutral
Formula: C19H20N2O5
SMILES:   o1c(ccc1C(OCC)=O)-c1c(n[nH]c1C)-c1cc(CC)c(O)cc1O
InChI:   InChI=1/C19H20N2O5/c1-4-11-8-12(14(23)9-13(11)22)18-17(10(3)20-21-18)15-6-7-16(26-15)19(24)25-5-2/h6-9,22-23H,4-5H2,1-3H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=76.4089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.378 g/mol  logS: -5.33697  SlogP: 3.79539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329916  Sterimol/B1: 2.74996  Sterimol/B2: 3.67856  Sterimol/B3: 6.45125
  Sterimol/B4: 8.35474  Sterimol/L: 13.826 
 
 Surface and Volume Properties
  Accessible surface: 620.076  Positive charged surface: 398.053  Negative charged surface: 222.023  Volume: 334.125
  Hydrophobic surface: 386.07  Hydrophilic surface: 234.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.