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PUBCHEM-ZINC05759943

 MMsINC code: MMs03373540
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+/m0/s1

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Potential Energy
Epot(MMFF94)=4.52249 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: 0.154052  Sterimol/B1: 2.28866  Sterimol/B2: 3.30207  Sterimol/B3: 4.64431
  Sterimol/B4: 5.30186  Sterimol/L: 12.8458 
 
 Surface and Volume Properties
  Accessible surface: 453.838  Positive charged surface: 293.367  Negative charged surface: 160.471  Volume: 217.375
  Hydrophobic surface: 189.67  Hydrophilic surface: 264.168
 
 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


MMs03373541
PUBCHEM-ZINC05759943