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ASINEX-ZINC04559904

 MMsINC code: MMs00352380
Type: Neutral
Formula: C18H25NO7
SMILES:   O1C2C(OC(OC2)(C)C)C(O)C(NC(=O)C)C1Oc1cc(OC)ccc1
InChI:   InChI=1/C18H25NO7/c1-10(20)19-14-15(21)16-13(9-23-18(2,3)26-16)25-17(14)24-12-7-5-6-11(8-12)22-4/h5-8,13-17,21H,9H2,1-4H3,(H,19,20)/t13-,14+,15+,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.398 g/mol  logS: -2.77974  SlogP: 0.816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123296  Sterimol/B1: 2.27727  Sterimol/B2: 3.60839  Sterimol/B3: 5.28197
  Sterimol/B4: 8.23562  Sterimol/L: 16.2363 
 
 Surface and Volume Properties
  Accessible surface: 593.107  Positive charged surface: 421.652  Negative charged surface: 171.455  Volume: 338.375
  Hydrophobic surface: 457.185  Hydrophilic surface: 135.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.