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PUBCHEM-ZINC05829920

 MMsINC code: MMs03404853
Type: Ionized
Formula: C7H15NO5
SMILES:   OC1C([O-])C([NH2+]C(CO)C1O)CO
InChI:   InChI=1/C7H14NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-11,13H,1-2H2/q-1/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)=30.5021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.199 g/mol  logS: 1.45925  SlogP: -4.1939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177039  Sterimol/B1: 3.19152  Sterimol/B2: 3.23699  Sterimol/B3: 3.87319
  Sterimol/B4: 6.11127  Sterimol/L: 9.89038 
 
 Surface and Volume Properties
  Accessible surface: 367.696  Positive charged surface: 275.899  Negative charged surface: 91.7971  Volume: 169.625
  Hydrophobic surface: 160.849  Hydrophilic surface: 206.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 1  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:


MMs03404852
PUBCHEM-ZINC05829920