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PUBCHEM-ZINC06481245

 MMsINC code: MMs03757632
Type: Neutral
Formula: C8H17NO5
SMILES:   OC1C(O)C(N(C)C(CO)C1O)CO
InChI:   InChI=1/C8H17NO5/c1-9-4(2-10)6(12)8(14)7(13)5(9)3-11/h4-8,10-14H,2-3H2,1H3/t4-,5-,6+,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.226 g/mol  logS: 1.37543  SlogP: -3.2637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248321  Sterimol/B1: 2.35463  Sterimol/B2: 3.41876  Sterimol/B3: 3.70844
  Sterimol/B4: 5.84749  Sterimol/L: 9.66727 
 
 Surface and Volume Properties
  Accessible surface: 367.881  Positive charged surface: 314.355  Negative charged surface: 53.526  Volume: 185.125
  Hydrophobic surface: 180.228  Hydrophilic surface: 187.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03757633
PUBCHEM-ZINC06481245