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PUBCHEM-ZINC03646273

 MMsINC code: MMs03032889
Type: Ionized
Formula: C6H13NO7P-
SMILES:   P(OCC(O)CO)(O)(=O)CNCC(=O)[O-]
InChI:   InChI=1/C6H14NO7P/c8-2-5(9)3-14-15(12,13)4-7-1-6(10)11/h5,7-9H,1-4H2,(H,10,11)(H,12,13)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=34.0819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.144 g/mol  logS: 1.41015  SlogP: -4.2316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851677  Sterimol/B1: 2.73332  Sterimol/B2: 3.50999  Sterimol/B3: 3.65125
  Sterimol/B4: 4.13216  Sterimol/L: 14.2715 
 
 Surface and Volume Properties
  Accessible surface: 426.089  Positive charged surface: 257.504  Negative charged surface: 168.585  Volume: 188.875
  Hydrophobic surface: 173.31  Hydrophilic surface: 252.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 2  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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Parent related molecule:


MMs03032888
PUBCHEM-ZINC03646273