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BACHEM-ZINC01642751

 MMsINC code: MMs00482495
Type: Neutral
Formula: C15H26N2O5
SMILES:   O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C15H26N2O5/c1-9(2)11(16-14(21)22-15(3,4)5)12(18)17-8-6-7-10(17)13(19)20/h9-11H,6-8H2,1-5H3,(H,16,21)(H,19,20)/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.382 g/mol  logS: -2.16711  SlogP: 1.6113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11094  Sterimol/B1: 2.40234  Sterimol/B2: 3.68139  Sterimol/B3: 3.95209
  Sterimol/B4: 7.45502  Sterimol/L: 15.4634 
 
 Surface and Volume Properties
  Accessible surface: 557.567  Positive charged surface: 390.532  Negative charged surface: 167.036  Volume: 305.5
  Hydrophobic surface: 342.897  Hydrophilic surface: 214.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00482496
BACHEM-ZINC01642751