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NCID-ZINC01733076

 MMsINC code: MMs02355633
Type: Neutral
Formula: C22H16N2O3
SMILES:   OC(=O)c1cc2c(cc1NC(=O)Nc1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C22H16N2O3/c25-21(26)18-12-15-7-1-2-8-16(15)13-20(18)24-22(27)23-19-11-5-9-14-6-3-4-10-17(14)19/h1-13H,(H,25,26)(H2,23,24,27)

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Potential Energy
Epot(MMFF94)=99.2256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.381 g/mol  logS: -6.97721  SlogP: 5.3352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047228  Sterimol/B1: 2.48427  Sterimol/B2: 4.89269  Sterimol/B3: 5.6292
  Sterimol/B4: 5.7156  Sterimol/L: 17.6798 
 
 Surface and Volume Properties
  Accessible surface: 601.704  Positive charged surface: 317.295  Negative charged surface: 262.568  Volume: 330.25
  Hydrophobic surface: 476.564  Hydrophilic surface: 125.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02355634
NCID-ZINC01733076