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PUBCHEM-ZINC05830366

 MMsINC code: MMs03405199
Type: Neutral
Formula: C7H15NO5
SMILES:   OC1C(O)C(NC(CO)C1O)CO
InChI:   InChI=1/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/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)=82.2693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.199 g/mol  logS: 1.50638  SlogP: -3.6059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29251  Sterimol/B1: 2.62344  Sterimol/B2: 2.81452  Sterimol/B3: 3.8947
  Sterimol/B4: 6.2961  Sterimol/L: 9.89399 
 
 Surface and Volume Properties
  Accessible surface: 363.498  Positive charged surface: 290.208  Negative charged surface: 73.2898  Volume: 167.625
  Hydrophobic surface: 140.501  Hydrophilic surface: 222.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03405200
PUBCHEM-ZINC05830366