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NCID-ZINC01594293

 MMsINC code: MMs02248670
Type: Ionized
Formula: C14H12N2O8P-
SMILES:   P(OCc1ccc([N+](=O)[O-])cc1)(OCc1ccc([N+](=O)[O-])cc1)(=O)[O-
]
InChI:   InChI=1/C14H13N2O8P/c17-15(18)13-5-1-11(2-6-13)9-23-25(21,22)24-10-12-3-7-14(8-4-12)16(19)20/h1-8H,9-10H2,(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.23 g/mol  logS: -4.70854  SlogP: 2.1674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836589  Sterimol/B1: 2.44152  Sterimol/B2: 4.63398  Sterimol/B3: 4.86705
  Sterimol/B4: 4.87241  Sterimol/L: 17.2291 
 
 Surface and Volume Properties
  Accessible surface: 592.477  Positive charged surface: 227.285  Negative charged surface: 365.193  Volume: 293
  Hydrophobic surface: 331.858  Hydrophilic surface: 260.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02248669
NCID-ZINC01594293