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CHEMBLOCK-ZINC03626821

 MMsINC code: MMs00538932
Type: Neutral
Formula: C22H27NO4
SMILES:   O(CC(=O)NC(CC(O)=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C
InChI:   InChI=1/C22H27NO4/c1-15-5-11-18(12-6-15)27-14-20(24)23-19(13-21(25)26)16-7-9-17(10-8-16)22(2,3)4/h5-12,19H,13-14H2,1-4H3,(H,23,24)(H,25,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -5.74699  SlogP: 4.09902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709998  Sterimol/B1: 3.25602  Sterimol/B2: 3.34967  Sterimol/B3: 4.572
  Sterimol/B4: 10.0223  Sterimol/L: 18.5952 
 
 Surface and Volume Properties
  Accessible surface: 684.983  Positive charged surface: 426.799  Negative charged surface: 258.184  Volume: 371.625
  Hydrophobic surface: 503.761  Hydrophilic surface: 181.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs00538933
CHEMBLOCK-ZINC03626821