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PUBCHEM-ZINC06363361

 MMsINC code: MMs03687575
Type: Neutral
Formula: C13H23NO9
SMILES:   O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(OC)C(OC)=O
InChI:   InChI=1/C13H23NO9/c1-6(16)14-9-7(17)4-13(22-3,12(20)21-2)23-11(9)10(19)8(18)5-15/h7-11,15,17-19H,4-5H2,1-3H3,(H,14,16)/t7-,8+,9+,10+,11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.325 g/mol  logS: -0.06033  SlogP: -3.1293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.446775  Sterimol/B1: 2.36985  Sterimol/B2: 3.37887  Sterimol/B3: 6.28435
  Sterimol/B4: 9.0972  Sterimol/L: 12.5701 
 
 Surface and Volume Properties
  Accessible surface: 550.046  Positive charged surface: 416.903  Negative charged surface: 133.143  Volume: 294.625
  Hydrophobic surface: 335.077  Hydrophilic surface: 214.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.