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IBS-ZINC05428125

 MMsINC code: MMs01946761
Type: Ionized
Formula: C23H33N2O5-
SMILES:   O(C(C)(C)C)C(=O)N1CCC(CC1)(C(=O)NC(CC(C)C)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C23H34N2O5/c1-16(2)15-18(19(26)27)24-20(28)23(17-9-7-6-8-10-17)11-13-25(14-12-23)21(29)30-22(3,4)5/h6-10,16,18H,11-15H2,1-5H3,(H,24,28)(H,26,27)/p-1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.526 g/mol  logS: -4.83472  SlogP: 2.2361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124461  Sterimol/B1: 2.46563  Sterimol/B2: 3.64191  Sterimol/B3: 6.20964
  Sterimol/B4: 10.6946  Sterimol/L: 16.5887 
 
 Surface and Volume Properties
  Accessible surface: 699.089  Positive charged surface: 459.58  Negative charged surface: 239.509  Volume: 422.625
  Hydrophobic surface: 511.877  Hydrophilic surface: 187.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs01946760
IBS-ZINC05428125