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ASINEX-ZINC04559887

 MMsINC code: MMs00352369
Type: Neutral
Formula: C18H25NO6
SMILES:   O1C2C(OC(OC2)(C)C)C(O)C(NC(=O)C)C1Oc1cc(ccc1)C
InChI:   InChI=1/C18H25NO6/c1-10-6-5-7-12(8-10)23-17-14(19-11(2)20)15(21)16-13(24-17)9-22-18(3,4)25-16/h5-8,13-17,21H,9H2,1-4H3,(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)=102.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.399 g/mol  logS: -3.20328  SlogP: 1.11582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777863  Sterimol/B1: 2.62936  Sterimol/B2: 3.13538  Sterimol/B3: 4.34689
  Sterimol/B4: 8.53686  Sterimol/L: 16.1589 
 
 Surface and Volume Properties
  Accessible surface: 607.002  Positive charged surface: 399.826  Negative charged surface: 207.176  Volume: 332.375
  Hydrophobic surface: 475.503  Hydrophilic surface: 131.499
 
 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.