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PUBCHEM-ZINC02032148

 MMsINC code: MMs02859185
Type: Ionized
Formula: C21H15N2O3-
SMILES:   O=C([O-])CNC(=O)Nc1c2c(c3c(c1)cc1c(c3)cccc1)cccc2
InChI:   InChI=1/C21H16N2O3/c24-20(25)12-22-21(26)23-19-11-15-9-13-5-1-2-6-14(13)10-18(15)16-7-3-4-8-17(16)19/h1-11H,12H2,(H,24,25)(H2,22,23,26)/p-1

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Potential Energy
Epot(MMFF94)=71.0994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.362 g/mol  logS: -7.31812  SlogP: 3.0176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00236502  Sterimol/B1: 2.37361  Sterimol/B2: 2.37529  Sterimol/B3: 2.62782
  Sterimol/B4: 9.35506  Sterimol/L: 18.4415 
 
 Surface and Volume Properties
  Accessible surface: 582.479  Positive charged surface: 278.657  Negative charged surface: 271.695  Volume: 324.75
  Hydrophobic surface: 432.638  Hydrophilic surface: 149.841
 
 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:


MMs02859184
PUBCHEM-ZINC02032148