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TIMTEC-ZINC04817637

 MMsINC code: MMs03947696
Type: Neutral
Formula: C18H25NO6
SMILES:   O1C2C(OC(OC2)(C)C)C(O)C(NC(=O)C)C1OCc1ccccc1
InChI:   InChI=1/C18H25NO6/c1-11(20)19-14-15(21)16-13(10-23-18(2,3)25-16)24-17(14)22-9-12-7-5-4-6-8-12/h4-8,13-17,21H,9-10H2,1-3H3,(H,19,20)/t13-,14+,15+,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.399 g/mol  logS: -2.79518  SlogP: 1.2116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222261  Sterimol/B1: 2.37499  Sterimol/B2: 4.76849  Sterimol/B3: 4.94877
  Sterimol/B4: 8.22143  Sterimol/L: 15.4982 
 
 Surface and Volume Properties
  Accessible surface: 606.684  Positive charged surface: 405.733  Negative charged surface: 200.952  Volume: 333.5
  Hydrophobic surface: 471.822  Hydrophilic surface: 134.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.