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PUBCHEM-ZINC05167371

 MMsINC code: MMs03219603
Type: Neutral
Formula: C15H21NO6
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1OCc1ccccc1
InChI:   InChI=1/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18)/t11-,12-,13+,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.334 g/mol  logS: -1.2456  SlogP: -0.5867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169243  Sterimol/B1: 2.03328  Sterimol/B2: 3.36881  Sterimol/B3: 4.45928
  Sterimol/B4: 10.8148  Sterimol/L: 13.1172 
 
 Surface and Volume Properties
  Accessible surface: 550.843  Positive charged surface: 364.295  Negative charged surface: 186.548  Volume: 291.625
  Hydrophobic surface: 365.196  Hydrophilic surface: 185.647
 
 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.