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PUBCHEM-ZINC01197141

 MMsINC code: MMs02786457
Type: Neutral
Formula: C25H20N2O4
SMILES:   Oc1ccc2c(cccc2)c1C(NC(=O)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C25H20N2O4/c28-22-15-12-18-8-4-5-9-21(18)24(22)25(19-10-13-20(14-11-19)27(30)31)26-23(29)16-17-6-2-1-3-7-17/h1-15,25,28H,16H2,(H,26,29)/t25-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -7.43444  SlogP: 4.99737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202802  Sterimol/B1: 4.00839  Sterimol/B2: 5.21373  Sterimol/B3: 5.88933
  Sterimol/B4: 7.61147  Sterimol/L: 17.1851 
 
 Surface and Volume Properties
  Accessible surface: 671.327  Positive charged surface: 327.131  Negative charged surface: 335.159  Volume: 387.625
  Hydrophobic surface: 545.728  Hydrophilic surface: 125.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.