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PUBCHEM-ZINC04410280

 MMsINC code: MMs03119866
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2265 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: 0.150117  Sterimol/B1: 2.52532  Sterimol/B2: 4.05792  Sterimol/B3: 4.83519
  Sterimol/B4: 7.20289  Sterimol/L: 15.0164 
 
 Surface and Volume Properties
  Accessible surface: 566.41  Positive charged surface: 402.718  Negative charged surface: 163.692  Volume: 321.125
  Hydrophobic surface: 369.274  Hydrophilic surface: 197.136
 
 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


MMs03119867
PUBCHEM-ZINC04410280