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PUBCHEM-ZINC01075309

 MMsINC code: MMs02764869
Type: Neutral
Formula: C22H22N2O5
SMILES:   O=C1N(CCC(C)C)C(=O)c2c1cc(cc2)C(=O)Nc1ccc(cc1)CC(O)=O
InChI:   InChI=1/C22H22N2O5/c1-13(2)9-10-24-21(28)17-8-5-15(12-18(17)22(24)29)20(27)23-16-6-3-14(4-7-16)11-19(25)26/h3-8,12-13H,9-11H2,1-2H3,(H,23,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -5.49501  SlogP: 3.20807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200341  Sterimol/B1: 3.29054  Sterimol/B2: 3.63217  Sterimol/B3: 4.03636
  Sterimol/B4: 4.62901  Sterimol/L: 22.9972 
 
 Surface and Volume Properties
  Accessible surface: 685.886  Positive charged surface: 415.134  Negative charged surface: 270.752  Volume: 369.875
  Hydrophobic surface: 435.127  Hydrophilic surface: 250.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02764870
PUBCHEM-ZINC01075309