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PUBCHEM-ZINC04602004

 MMsINC code: MMs03140466
Type: Neutral
Formula: C19H21NO4
SMILES:   O(c1ccc(NC(=O)CC(CC(O)=O)(C)C)cc1)c1ccccc1
InChI:   InChI=1/C19H21NO4/c1-19(2,13-18(22)23)12-17(21)20-14-8-10-16(11-9-14)24-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -4.36157  SlogP: 4.3084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476431  Sterimol/B1: 2.04103  Sterimol/B2: 4.35834  Sterimol/B3: 4.8356
  Sterimol/B4: 5.10495  Sterimol/L: 18.7144 
 
 Surface and Volume Properties
  Accessible surface: 587.529  Positive charged surface: 362.008  Negative charged surface: 225.521  Volume: 317.25
  Hydrophobic surface: 445.491  Hydrophilic surface: 142.038
 
 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


MMs03140467
PUBCHEM-ZINC04602004