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PUBCHEM-ZINC06761040

 MMsINC code: MMs03854327
Type: Neutral
Formula: C6H13NO4
SMILES:   O1C(CO)C(O)CC(N)C1O
InChI:   InChI=1/C6H13NO4/c7-3-1-4(9)5(2-8)11-6(3)10/h3-6,8-10H,1-2,7H2/t3-,4+,5+,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.173 g/mol  logS: 0.95174  SlogP: -2.2258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249676  Sterimol/B1: 2.54464  Sterimol/B2: 2.67497  Sterimol/B3: 4.12772
  Sterimol/B4: 5.63037  Sterimol/L: 9.64063 
 
 Surface and Volume Properties
  Accessible surface: 339.652  Positive charged surface: 274.769  Negative charged surface: 64.8828  Volume: 146.25
  Hydrophobic surface: 149.203  Hydrophilic surface: 190.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules


MMs03854328
PUBCHEM-ZINC06761040