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PUBCHEM-ZINC05761018

 MMsINC code: MMs03374249
Type: Neutral
Formula: C15H15N2O7P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(Oc1ccc([N+](=O)[O-])cc1)(=O)C(C)C
InChI:   InChI=1/C15H15N2O7P/c1-11(2)25(22,23-14-7-3-12(4-8-14)16(18)19)24-15-9-5-13(6-10-15)17(20)21/h3-11H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.266 g/mol  logS: -5.25042  SlogP: 3.4921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127159  Sterimol/B1: 2.29995  Sterimol/B2: 2.45751  Sterimol/B3: 4.97932
  Sterimol/B4: 9.47803  Sterimol/L: 15.7622 
 
 Surface and Volume Properties
  Accessible surface: 569.136  Positive charged surface: 252.431  Negative charged surface: 316.705  Volume: 304.375
  Hydrophobic surface: 350.779  Hydrophilic surface: 218.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.