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NCID-ZINC01623099

 MMsINC code: MMs02270575
Type: Neutral
Formula: C21H20N3O7P
SMILES:   P(OCc1ccc([N+](=O)[O-])cc1)(OCc1ccc([N+](=O)[O-])cc1)(=O)C(N
)c1ccccc1
InChI:   InChI=1/C21H20N3O7P/c22-21(18-4-2-1-3-5-18)32(29,30-14-16-6-10-19(11-7-16)23(25)26)31-15-17-8-12-20(13-9-17)24(27)28/h1-13,21H,14-15,22H2/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.379 g/mol  logS: -6.06763  SlogP: 4.6451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214103  Sterimol/B1: 2.2445  Sterimol/B2: 2.54574  Sterimol/B3: 7.81225
  Sterimol/B4: 7.82524  Sterimol/L: 18.8616 
 
 Surface and Volume Properties
  Accessible surface: 709.484  Positive charged surface: 324.794  Negative charged surface: 384.69  Volume: 394.875
  Hydrophobic surface: 458.801  Hydrophilic surface: 250.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.