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CHEMBRIDGE-ZINC04593178

 MMsINC code: MMs00772426
Type: Neutral
Formula: C19H21NO4
SMILES:   O(c1cc(cc(c1)C)C)c1ccc(NC(=O)CCCC(O)=O)cc1
InChI:   InChI=1/C19H21NO4/c1-13-10-14(2)12-17(11-13)24-16-8-6-15(7-9-16)20-18(21)4-3-5-19(22)23/h6-12H,3-5H2,1-2H3,(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -4.27897  SlogP: 4.28914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459169  Sterimol/B1: 2.9918  Sterimol/B2: 3.81455  Sterimol/B3: 4.73417
  Sterimol/B4: 5.33995  Sterimol/L: 20.6159 
 
 Surface and Volume Properties
  Accessible surface: 625.979  Positive charged surface: 397.173  Negative charged surface: 228.806  Volume: 321.875
  Hydrophobic surface: 485.166  Hydrophilic surface: 140.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00772427
CHEMBRIDGE-ZINC04593178