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PUBCHEM-ZINC06364759

 MMsINC code: MMs03688843
Type: Neutral
Formula: C6H14NO6P
SMILES:   P(OC(C)C)(OCC(N)C(O)=O)(O)=O
InChI:   InChI=1/C6H14NO6P/c1-4(2)13-14(10,11)12-3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-17.2262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.153 g/mol  logS: 0.13762  SlogP: -1.1299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745256  Sterimol/B1: 2.3985  Sterimol/B2: 2.55905  Sterimol/B3: 4.19289
  Sterimol/B4: 4.7646  Sterimol/L: 13.5813 
 
 Surface and Volume Properties
  Accessible surface: 437.841  Positive charged surface: 274.58  Negative charged surface: 163.261  Volume: 189.75
  Hydrophobic surface: 159.797  Hydrophilic surface: 278.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs03688844
PUBCHEM-ZINC06364759