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PUBCHEM-ZINC01532119

 MMsINC code: MMs02813497
Type: Neutral
Formula: C13H21N2O4PS
SMILES:   S=P(Oc1cc(ccc1[N+](=O)[O-])C)(OCC)NC(CC)C
InChI:   InChI=1/C13H21N2O4PS/c1-5-11(4)14-20(21,18-6-2)19-13-9-10(3)7-8-12(13)15(16)17/h7-9,11H,5-6H2,1-4H3,(H,14,21)/t11-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=47.0496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.361 g/mol  logS: -4.71158  SlogP: 3.93112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234588  Sterimol/B1: 2.74391  Sterimol/B2: 3.63124  Sterimol/B3: 5.8708
  Sterimol/B4: 7.67649  Sterimol/L: 13.4995 
 
 Surface and Volume Properties
  Accessible surface: 553.528  Positive charged surface: 324.125  Negative charged surface: 229.403  Volume: 300.375
  Hydrophobic surface: 393.063  Hydrophilic surface: 160.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.