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PUBCHEM-ZINC06358149

 MMsINC code: MMs03684525
Type: Neutral
Formula: C7H16NO4P
SMILES:   P(O)(=O)(C(N)CC(C)C)CC(O)=O
InChI:   InChI=1/C7H16NO4P/c1-5(2)3-6(8)13(11,12)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=27.3146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.182 g/mol  logS: -0.13899  SlogP: -0.3979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16285  Sterimol/B1: 2.09615  Sterimol/B2: 2.57023  Sterimol/B3: 4.92687
  Sterimol/B4: 5.25914  Sterimol/L: 11.7616 
 
 Surface and Volume Properties
  Accessible surface: 401.826  Positive charged surface: 258.803  Negative charged surface: 143.022  Volume: 189.875
  Hydrophobic surface: 165.229  Hydrophilic surface: 236.597
 
 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


MMs03684526
PUBCHEM-ZINC06358149