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CHEMBLOCK-ZINC00111082

 MMsINC code: MMs00499409
Type: Tautomer
Formula: C20H27NO4
SMILES:   O(CC)c1cc(ccc1OCC)CC(=O)C1C(=N)CC(CC1=O)(C)C
InChI:   InChI=1/C20H27NO4/c1-5-24-17-8-7-13(10-18(17)25-6-2)9-15(22)19-14(21)11-20(3,4)12-16(19)23/h7-8,10,19,21H,5-6,9,11-12H2,1-4H3/b21-14+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.439 g/mol  logS: -4.27127  SlogP: 3.62064  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0639645  Sterimol/B1: 2.53107  Sterimol/B2: 2.97287  Sterimol/B3: 4.84778
  Sterimol/B4: 8.88515  Sterimol/L: 17.7841 
 
 Surface and Volume Properties
  Accessible surface: 641.829  Positive charged surface: 451.014  Negative charged surface: 190.815  Volume: 349.25
  Hydrophobic surface: 463.966  Hydrophilic surface: 177.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00499408
CHEMBLOCK-ZINC00111082