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CHEMBRIDGE-ZINC04689782

 MMsINC code: MMs00777145
Type: Neutral
Formula: C20H18N2O4
SMILES:   O(CC(O\N=C(\N)/c1ccc(OC)cc1)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H18N2O4/c1-24-16-11-9-15(10-12-16)20(21)22-26-19(23)13-25-18-8-4-6-14-5-2-3-7-17(14)18/h2-12H,13H2,1H3,(H2,21,22)

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Potential Energy
Epot(MMFF94)=133.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.374 g/mol  logS: -5.93331  SlogP: 3.0909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00242439  Sterimol/B1: 2.37605  Sterimol/B2: 2.37941  Sterimol/B3: 3.01439
  Sterimol/B4: 7.2182  Sterimol/L: 20.3884 
 
 Surface and Volume Properties
  Accessible surface: 637.415  Positive charged surface: 386.368  Negative charged surface: 240.477  Volume: 331.125
  Hydrophobic surface: 516.182  Hydrophilic surface: 121.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.