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PUBCHEM-ZINC01841340

 MMsINC code: MMs02821709
Type: Neutral
Formula: C14H22NO6P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(OCCCC)(OCCCC)=O
InChI:   InChI=1/C14H22NO6P/c1-3-5-11-19-22(18,20-12-6-4-2)21-14-9-7-13(8-10-14)15(16)17/h7-10H,3-6,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.305 g/mol  logS: -4.44665  SlogP: 3.6449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042322  Sterimol/B1: 2.64754  Sterimol/B2: 3.31272  Sterimol/B3: 4.19703
  Sterimol/B4: 8.67779  Sterimol/L: 17.6797 
 
 Surface and Volume Properties
  Accessible surface: 605.793  Positive charged surface: 360.098  Negative charged surface: 245.696  Volume: 302.375
  Hydrophobic surface: 426.968  Hydrophilic surface: 178.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.