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CHEMBRIDGE-ZINC01177123

 MMsINC code: MMs00680780
Type: Neutral
Formula: C19H19NO6
SMILES:   O(CC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C19H19NO6/c1-11(2)12-3-5-16(6-4-12)26-10-17(21)20-15-8-13(18(22)23)7-14(9-15)19(24)25/h3-9,11H,10H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.362 g/mol  logS: -4.87485  SlogP: 3.2239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212773  Sterimol/B1: 1.97238  Sterimol/B2: 4.69617  Sterimol/B3: 5.04436
  Sterimol/B4: 5.27144  Sterimol/L: 19.7026 
 
 Surface and Volume Properties
  Accessible surface: 636.064  Positive charged surface: 386.486  Negative charged surface: 249.578  Volume: 329
  Hydrophobic surface: 347.202  Hydrophilic surface: 288.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00680781
CHEMBRIDGE-ZINC01177123