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PUBCHEM-ZINC04410281

 MMsINC code: MMs03119868
Type: Neutral
Formula: C16H28N2O5
SMILES:   O(C(C)(C)C)C(=O)NC(C(CC)C)C(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C16H28N2O5/c1-6-10(2)12(17-15(22)23-16(3,4)5)13(19)18-9-7-8-11(18)14(20)21/h10-12H,6-9H2,1-5H3,(H,17,22)(H,20,21)/t10-,11+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.409 g/mol  logS: -2.68233  SlogP: 2.0014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158301  Sterimol/B1: 2.10867  Sterimol/B2: 4.19317  Sterimol/B3: 5.02552
  Sterimol/B4: 6.75837  Sterimol/L: 15.3698 
 
 Surface and Volume Properties
  Accessible surface: 570.454  Positive charged surface: 398.681  Negative charged surface: 171.773  Volume: 324.375
  Hydrophobic surface: 356.725  Hydrophilic surface: 213.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03119869
PUBCHEM-ZINC04410281