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CHEMDIV-ZINC04192564

 MMsINC code: MMs00931796
Type: Neutral
Formula: C21H22N2O4
SMILES:   O(C)c1ccc(cc1N(C(=O)Cc1c2c(n(C)c1C(O)=O)cccc2)C)C
InChI:   InChI=1/C21H22N2O4/c1-13-9-10-18(27-4)17(11-13)22(2)19(24)12-15-14-7-5-6-8-16(14)23(3)20(15)21(25)26/h5-11H,12H2,1-4H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.14088  SlogP: 3.75819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129752  Sterimol/B1: 2.51737  Sterimol/B2: 2.79216  Sterimol/B3: 5.70606
  Sterimol/B4: 8.80901  Sterimol/L: 14.4497 
 
 Surface and Volume Properties
  Accessible surface: 630.793  Positive charged surface: 440.965  Negative charged surface: 186.369  Volume: 354.875
  Hydrophobic surface: 537.267  Hydrophilic surface: 93.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00931797
CHEMDIV-ZINC04192564