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NCID-ZINC01656021

 MMsINC code: MMs02294533
Type: Ionized
Formula: C8H10NO5P-2
SMILES:   P(OCc1c[nH+]c(C)c([O-])c1C)(=O)([O-])[O-]
InChI:   InChI=1/C8H12NO5P/c1-5-7(4-14-15(11,12)13)3-9-6(2)8(5)10/h3,10H,4H2,1-2H3,(H2,11,12,13)/p-2

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Potential Energy
Epot(MMFF94)=-5.20361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.144 g/mol  logS: -0.17635  SlogP: -1.19716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479219  Sterimol/B1: 2.094  Sterimol/B2: 2.67801  Sterimol/B3: 2.91776
  Sterimol/B4: 6.71083  Sterimol/L: 12.0802 
 
 Surface and Volume Properties
  Accessible surface: 399.129  Positive charged surface: 192.3  Negative charged surface: 206.828  Volume: 187.375
  Hydrophobic surface: 197.391  Hydrophilic surface: 201.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  Chiral centers: 0
 
 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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MMs02294532
NCID-ZINC01656021