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PUBCHEM-ZINC04096029

 MMsINC code: MMs03089686
Type: Neutral
Formula: C8H15NO6
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1O
InChI:   InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7+,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.209 g/mol  logS: 0.86748  SlogP: -3.0776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275237  Sterimol/B1: 2.54197  Sterimol/B2: 3.64191  Sterimol/B3: 4.15602
  Sterimol/B4: 5.51217  Sterimol/L: 11.4104 
 
 Surface and Volume Properties
  Accessible surface: 404.232  Positive charged surface: 289.997  Negative charged surface: 114.235  Volume: 190.125
  Hydrophobic surface: 185.196  Hydrophilic surface: 219.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.