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PUBCHEM-ZINC05716002

 MMsINC code: MMs03356856
Type: Neutral
Formula: C16H28N2O6
SMILES:   O(C(C)(C)C)C(=O)NC(C(=O)CNC(=O)CCC(O)=O)CC(C)C
InChI:   InChI=1/C16H28N2O6/c1-10(2)8-11(18-15(23)24-16(3,4)5)12(19)9-17-13(20)6-7-14(21)22/h10-11H,6-9H2,1-5H3,(H,17,20)(H,18,23)(H,21,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=42.2325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.408 g/mol  logS: -2.64458  SlogP: 1.4759  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0476057  Sterimol/B1: 2.1644  Sterimol/B2: 2.56893  Sterimol/B3: 4.2896
  Sterimol/B4: 8.58812  Sterimol/L: 19.8306 
 
 Surface and Volume Properties
  Accessible surface: 637.255  Positive charged surface: 436.077  Negative charged surface: 201.178  Volume: 333.5
  Hydrophobic surface: 335.951  Hydrophilic surface: 301.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03356857
PUBCHEM-ZINC05716002