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PUBCHEM-ZINC05633029

 MMsINC code: MMs03330296
Type: Tautomer
Formula: C16H28N2O5
SMILES:   OC(=O)C(NC(=O)C(NC(=O)CC(=O)C)CC(C)C)CC(C)C
InChI:   InChI=1/C16H28N2O5/c1-9(2)6-12(17-14(20)8-11(5)19)15(21)18-13(16(22)23)7-10(3)4/h9-10,12-13H,6-8H2,1-5H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.409 g/mol  logS: -3.27099  SlogP: 1.1119  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.096453  Sterimol/B1: 1.969  Sterimol/B2: 3.45982  Sterimol/B3: 5.92084
  Sterimol/B4: 7.65187  Sterimol/L: 16.6834 
 
 Surface and Volume Properties
  Accessible surface: 612.189  Positive charged surface: 415.052  Negative charged surface: 197.137  Volume: 326
  Hydrophobic surface: 364.259  Hydrophilic surface: 247.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03330293
PUBCHEM-ZINC05633029