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NCID-ZINC01637897

 MMsINC code: MMs02280643
Type: Neutral
Formula: C16H17N2O9P
SMILES:   P(OC(C(O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-])(OC)(OC)=
O
InChI:   InChI=1/C16H17N2O9P/c1-25-28(24,26-2)27-16(12-8-4-6-10-14(12)18(22)23)15(19)11-7-3-5-9-13(11)17(20)21/h3-10,15-16,19H,1-2H3/t15-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.291 g/mol  logS: -4.77966  SlogP: 2.816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232813  Sterimol/B1: 2.18012  Sterimol/B2: 4.1448  Sterimol/B3: 4.18798
  Sterimol/B4: 9.32117  Sterimol/L: 14.1645 
 
 Surface and Volume Properties
  Accessible surface: 563.279  Positive charged surface: 308.447  Negative charged surface: 254.832  Volume: 335.75
  Hydrophobic surface: 395.927  Hydrophilic surface: 167.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.