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PEPTECH-ZINC02389726

 MMsINC code: MMs02616520
Type: Neutral
Formula: C22H23NO4
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1c2c(cc3c1cccc3)cccc2)C(O)=O
InChI:   InChI=1/C22H23NO4/c1-22(2,3)27-21(26)23-19(20(24)25)13-18-16-10-6-4-8-14(16)12-15-9-5-7-11-17(15)18/h4-12,19H,13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.429 g/mol  logS: -6.40253  SlogP: 4.51337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282917  Sterimol/B1: 2.28422  Sterimol/B2: 6.09019  Sterimol/B3: 6.36117
  Sterimol/B4: 6.85557  Sterimol/L: 13.9786 
 
 Surface and Volume Properties
  Accessible surface: 620.07  Positive charged surface: 350.273  Negative charged surface: 253.002  Volume: 354.625
  Hydrophobic surface: 462.913  Hydrophilic surface: 157.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02616521
PEPTECH-ZINC02389726