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PUBCHEM-ZINC05759940

 MMsINC code: MMs03373538
Type: Neutral
Formula: C8H19N2O4P
SMILES:   P(O)(O)(=O)C(NC(=O)C(N)CC(C)C)C
InChI:   InChI=1/C8H19N2O4P/c1-5(2)4-7(9)8(11)10-6(3)15(12,13)14/h5-7H,4,9H2,1-3H3,(H,10,11)(H2,12,13,14)/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=9.08802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.224 g/mol  logS: -0.55231  SlogP: -1.0705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126747  Sterimol/B1: 2.17976  Sterimol/B2: 3.22796  Sterimol/B3: 4.74181
  Sterimol/B4: 4.78693  Sterimol/L: 13.9463 
 
 Surface and Volume Properties
  Accessible surface: 456.587  Positive charged surface: 287.381  Negative charged surface: 169.206  Volume: 218.375
  Hydrophobic surface: 188.424  Hydrophilic surface: 268.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03373539
PUBCHEM-ZINC05759940