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NCID-ZINC01663069

 MMsINC code: MMs02299626
Type: Neutral
Formula: C20H16N2O4
SMILES:   Oc1cc(ccc1O)-c1nc2c(n1Cc1cc(O)c(O)cc1)cccc2
InChI:   InChI=1/C20H16N2O4/c23-16-7-5-12(9-18(16)25)11-22-15-4-2-1-3-14(15)21-20(22)13-6-8-17(24)19(26)10-13/h1-10,23-26H,11H2

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Potential Energy
Epot(MMFF94)=105.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.358 g/mol  logS: -4.70435  SlogP: 3.8404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162378  Sterimol/B1: 2.60342  Sterimol/B2: 3.26066  Sterimol/B3: 4.45114
  Sterimol/B4: 10.0627  Sterimol/L: 14.3555 
 
 Surface and Volume Properties
  Accessible surface: 580.293  Positive charged surface: 337.242  Negative charged surface: 243.051  Volume: 315.875
  Hydrophobic surface: 352.669  Hydrophilic surface: 227.624
 
 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.