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BACHEM-ZINC01576246

 MMsINC code: MMs00482329
Type: Neutral
Formula: C12H23NO5
SMILES:   O(C(C)(C)C)CC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C12H23NO5/c1-11(2,3)17-7-8(9(14)15)13-10(16)18-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.318 g/mol  logS: -1.94167  SlogP: 1.7794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934067  Sterimol/B1: 2.90114  Sterimol/B2: 4.13485  Sterimol/B3: 4.44211
  Sterimol/B4: 4.83398  Sterimol/L: 14.5083 
 
 Surface and Volume Properties
  Accessible surface: 517.815  Positive charged surface: 353.909  Negative charged surface: 163.906  Volume: 260
  Hydrophobic surface: 295.476  Hydrophilic surface: 222.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00482330
BACHEM-ZINC01576246