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PUBCHEM-ZINC05820743

 MMsINC code: MMs03399721
Type: Neutral
Formula: C16H26NO4P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(=O)(CCCCC)CCCCC
InChI:   InChI=1/C16H26NO4P/c1-3-5-7-13-22(20,14-8-6-4-2)21-16-11-9-15(10-12-16)17(18)19/h9-12H,3-8,13-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.361 g/mol  logS: -4.96797  SlogP: 4.5619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520945  Sterimol/B1: 2.29414  Sterimol/B2: 3.04196  Sterimol/B3: 3.93718
  Sterimol/B4: 8.77103  Sterimol/L: 17.7057 
 
 Surface and Volume Properties
  Accessible surface: 604.464  Positive charged surface: 365.347  Negative charged surface: 239.116  Volume: 319.75
  Hydrophobic surface: 437.666  Hydrophilic surface: 166.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.