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PUBCHEM-ZINC06364759

 MMsINC code: MMs03688844
Type: Ionized
Formula: C6H13NO6P-
SMILES:   P(OC(C)C)(OCC([NH3+])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)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-54.0976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.145 g/mol  logS: -0.16996  SlogP: -3.8134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689786  Sterimol/B1: 2.66074  Sterimol/B2: 2.90522  Sterimol/B3: 3.54894
  Sterimol/B4: 4.49056  Sterimol/L: 13.1607 
 
 Surface and Volume Properties
  Accessible surface: 407.905  Positive charged surface: 238.97  Negative charged surface: 168.935  Volume: 181.125
  Hydrophobic surface: 175.148  Hydrophilic surface: 232.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03688843
PUBCHEM-ZINC06364759