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BACHEM-ZINC02539575

 MMsINC code: MMs00483539
Type: Neutral
Formula: C12H23NO4
SMILES:   O(C(C)(C)C)C(=O)N(C(C(CC)C)C(O)=O)C
InChI:   InChI=1/C12H23NO4/c1-7-8(2)9(10(14)15)13(6)11(16)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,14,15)/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.319 g/mol  logS: -1.95738  SlogP: 2.3526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150371  Sterimol/B1: 2.50263  Sterimol/B2: 3.66286  Sterimol/B3: 3.69837
  Sterimol/B4: 7.54115  Sterimol/L: 12.7871 
 
 Surface and Volume Properties
  Accessible surface: 479.234  Positive charged surface: 344.026  Negative charged surface: 135.208  Volume: 251.625
  Hydrophobic surface: 302.767  Hydrophilic surface: 176.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00483540
BACHEM-ZINC02539575