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PUBCHEM-ZINC05411407

MMsINC code: MMs03260452

Type: Ionized
Formula: C7H14NO5-
SMILES:   OC1C([O-])C([NH2+]C(C[O-])C1O)CO
InChI:   InChI=1/C7H13NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-9,12-13H,1-2H2/q-2/p+1/t3-,4-,5-,6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=21.5083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.191 g/mol  logS: 1.38773  SlogP: -3.7557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250696  Sterimol/B1: 3.28501  Sterimol/B2: 3.47326  Sterimol/B3: 3.97146
  Sterimol/B4: 5.79558  Sterimol/L: 9.81204 
 
 Surface and Volume Properties
  Accessible surface: 350.179  Positive charged surface: 223.732  Negative charged surface: 126.446  Volume: 165.125
  Hydrophobic surface: 139.277  Hydrophilic surface: 210.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 1
  Chiral centers: 5
 
 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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MMs03260451
PUBCHEM-ZINC05411407