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CHEMBRIDGE-ZINC00614007

 MMsINC code: MMs00633940
Type: Neutral
Formula: C17H17NO6
SMILES:   O(CC(O)=O)c1ccc(NC(=O)c2cc(OC)cc(OC)c2)cc1
InChI:   InChI=1/C17H17NO6/c1-22-14-7-11(8-15(9-14)23-2)17(21)18-12-3-5-13(6-4-12)24-10-16(19)20/h3-9H,10H2,1-2H3,(H,18,21)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.324 g/mol  logS: -3.50185  SlogP: 2.4195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123493  Sterimol/B1: 2.2916  Sterimol/B2: 2.3834  Sterimol/B3: 3.40275
  Sterimol/B4: 7.00464  Sterimol/L: 19.8168 
 
 Surface and Volume Properties
  Accessible surface: 592.524  Positive charged surface: 395.28  Negative charged surface: 197.244  Volume: 301
  Hydrophobic surface: 425.924  Hydrophilic surface: 166.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00633941
CHEMBRIDGE-ZINC00614007