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BACHEM-ZINC01576246

 MMsINC code: MMs00482330
Type: Ionized
Formula: C12H22NO5-
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)/p-1/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.31 g/mol  logS: -2.20212  SlogP: 0.4447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129504  Sterimol/B1: 3.46372  Sterimol/B2: 3.80526  Sterimol/B3: 3.88379
  Sterimol/B4: 5.64598  Sterimol/L: 13.5309 
 
 Surface and Volume Properties
  Accessible surface: 509.397  Positive charged surface: 335.206  Negative charged surface: 174.19  Volume: 260
  Hydrophobic surface: 300.681  Hydrophilic surface: 208.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00482329
BACHEM-ZINC01576246