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BACHEM-ZINC02560853

 MMsINC code: MMs00483968
Type: Neutral
Formula: C12H23NO4
SMILES:   O(C(C)(C)C)C(=O)NC(CC(C)(C)C)C(O)=O
InChI:   InChI=1/C12H23NO4/c1-11(2,3)7-8(9(14)15)13-10(16)17-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.319 g/mol  logS: -2.89204  SlogP: 2.4005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124568  Sterimol/B1: 2.53813  Sterimol/B2: 2.68507  Sterimol/B3: 4.24739
  Sterimol/B4: 7.41154  Sterimol/L: 13.1604 
 
 Surface and Volume Properties
  Accessible surface: 480.612  Positive charged surface: 323.381  Negative charged surface: 157.231  Volume: 249.25
  Hydrophobic surface: 272.416  Hydrophilic surface: 208.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00483969
BACHEM-ZINC02560853