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IBS-ZINC02083411

 MMsINC code: MMs01781789
Type: Neutral
Formula: C20H28N2O5
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)N1CCC(CC1)C(O)=O
InChI:   InChI=1/C20H28N2O5/c1-20(2,3)27-19(26)21-16(13-14-7-5-4-6-8-14)17(23)22-11-9-15(10-12-22)18(24)25/h4-8,15-16H,9-13H2,1-3H3,(H,21,26)(H,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.453 g/mol  logS: -3.02221  SlogP: 2.44557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649628  Sterimol/B1: 2.08082  Sterimol/B2: 3.35289  Sterimol/B3: 3.73122
  Sterimol/B4: 10.5048  Sterimol/L: 16.7049 
 
 Surface and Volume Properties
  Accessible surface: 638.362  Positive charged surface: 419.54  Negative charged surface: 218.822  Volume: 365.25
  Hydrophobic surface: 444.265  Hydrophilic surface: 194.097
 
 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


MMs01781790
IBS-ZINC02083411