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BACHEM-ZINC02560673

 MMsINC code: MMs00483816
Type: Ionized
Formula: C13H22NO6-
SMILES:   O(C(C)(C)C)C(=O)C(NC(OC(C)(C)C)=O)CC(=O)[O-]
InChI:   InChI=1/C13H23NO6/c1-12(2,3)19-10(17)8(7-9(15)16)14-11(18)20-13(4,5)6/h8H,7H2,1-6H3,(H,14,18)(H,15,16)/p-1/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.03135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.32 g/mol  logS: -2.34957  SlogP: 0.3614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963929  Sterimol/B1: 2.19438  Sterimol/B2: 3.47543  Sterimol/B3: 5.09988
  Sterimol/B4: 5.89873  Sterimol/L: 14.9857 
 
 Surface and Volume Properties
  Accessible surface: 537.151  Positive charged surface: 345.249  Negative charged surface: 191.901  Volume: 279
  Hydrophobic surface: 317.378  Hydrophilic surface: 219.773
 
 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:


MMs00483815
BACHEM-ZINC02560673