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NCID-ZINC01733076

 MMsINC code: MMs02355634
Type: Ionized
Formula: C22H15N2O3-
SMILES:   O=C([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)/p-1

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Potential Energy
Epot(MMFF94)=53.3457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.373 g/mol  logS: -7.23766  SlogP: 4.0005  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.38764e-06  Sterimol/B1: 2.09788  Sterimol/B2: 2.10942  Sterimol/B3: 4.4547
  Sterimol/B4: 6.80262  Sterimol/L: 18.523 
 
 Surface and Volume Properties
  Accessible surface: 595.824  Positive charged surface: 280.235  Negative charged surface: 294.805  Volume: 333.375
  Hydrophobic surface: 480.505  Hydrophilic surface: 115.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02355633
NCID-ZINC01733076