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IBS-ZINC00940951

 MMsINC code: MMs01758441
Type: Neutral
Formula: C19H16N2O5
SMILES:   O1CCOc2c1cc(cc2)-c1c(n[nH]c1C)-c1ccc2OCOc2c1O
InChI:   InChI=1/C19H16N2O5/c1-10-16(11-2-4-13-15(8-11)24-7-6-23-13)17(21-20-10)12-3-5-14-19(18(12)22)26-9-25-14/h2-5,8,22H,6-7,9H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=108.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.346 g/mol  logS: -4.79862  SlogP: 3.25762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902872  Sterimol/B1: 2.47532  Sterimol/B2: 3.70804  Sterimol/B3: 3.79621
  Sterimol/B4: 8.77077  Sterimol/L: 14.924 
 
 Surface and Volume Properties
  Accessible surface: 571.969  Positive charged surface: 407.573  Negative charged surface: 164.396  Volume: 312.375
  Hydrophobic surface: 392.048  Hydrophilic surface: 179.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.