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PUBCHEM-ZINC05380641

 MMsINC code: MMs03252646
Type: Neutral
Formula: C12H23NO6
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1OCC(C)C
InChI:   InChI=1/C12H23NO6/c1-6(2)5-18-12-9(13-7(3)15)11(17)10(16)8(4-14)19-12/h6,8-12,14,16-17H,4-5H2,1-3H3,(H,13,15)/t8-,9+,10+,11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.317 g/mol  logS: -0.20845  SlogP: -1.3973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198461  Sterimol/B1: 2.41814  Sterimol/B2: 4.97857  Sterimol/B3: 4.98202
  Sterimol/B4: 6.76055  Sterimol/L: 12.9037 
 
 Surface and Volume Properties
  Accessible surface: 519.435  Positive charged surface: 395.502  Negative charged surface: 123.933  Volume: 261.75
  Hydrophobic surface: 321.903  Hydrophilic surface: 197.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.