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PUBCHEM-ZINC05830366

 MMsINC code: MMs03405200
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7747 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: 0.267269  Sterimol/B1: 2.59724  Sterimol/B2: 2.99144  Sterimol/B3: 3.99938
  Sterimol/B4: 6.50075  Sterimol/L: 9.84767 
 
 Surface and Volume Properties
  Accessible surface: 346.657  Positive charged surface: 218.284  Negative charged surface: 128.374  Volume: 164.875
  Hydrophobic surface: 145.436  Hydrophilic surface: 201.221
 
 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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Parent related molecule:


MMs03405199
PUBCHEM-ZINC05830366