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PUBCHEM-ZINC03638711

 MMsINC code: MMs03030524
Type: Neutral
Formula: C14H24N2O6P+
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(OC(C)C)(OCC[N+](C)(C)C)=O
InChI:   InChI=1/C14H24N2O6P/c1-12(2)21-23(19,20-11-10-16(3,4)5)22-14-8-6-13(7-9-14)15(17)18/h6-9,12H,10-11H2,1-5H3/q+1/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=83.7465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.328 g/mol  logS: -2.78018  SlogP: 2.1593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658606  Sterimol/B1: 2.27586  Sterimol/B2: 2.80247  Sterimol/B3: 4.01625
  Sterimol/B4: 7.38807  Sterimol/L: 17.5121 
 
 Surface and Volume Properties
  Accessible surface: 584.781  Positive charged surface: 380.186  Negative charged surface: 204.595  Volume: 318.25
  Hydrophobic surface: 370.867  Hydrophilic surface: 213.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.