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PUBCHEM-ZINC06364760

 MMsINC code: MMs03688845
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-/m1/s1

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Potential Energy
Epot(MMFF94)=-17.1791 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: 0.0621868  Sterimol/B1: 2.38318  Sterimol/B2: 3.46549  Sterimol/B3: 3.50306
  Sterimol/B4: 5.1633  Sterimol/L: 13.7031 
 
 Surface and Volume Properties
  Accessible surface: 438.05  Positive charged surface: 275.068  Negative charged surface: 162.982  Volume: 187.5
  Hydrophobic surface: 158.677  Hydrophilic surface: 279.373
 
 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


MMs03688846
PUBCHEM-ZINC06364760