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BACHEM-ZINC01576258

 MMsINC code: MMs00482338
Type: Ionized
Formula: C11H20NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(CCCC)C(=O)[O-]
InChI:   InChI=1/C11H21NO4/c1-5-6-7-8(9(13)14)12-10(15)16-11(2,3)4/h8H,5-7H2,1-4H3,(H,12,15)(H,13,14)/p-1/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.284 g/mol  logS: -2.63727  SlogP: 0.8198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106999  Sterimol/B1: 2.01716  Sterimol/B2: 3.52904  Sterimol/B3: 3.71582
  Sterimol/B4: 8.38919  Sterimol/L: 12.46 
 
 Surface and Volume Properties
  Accessible surface: 480.097  Positive charged surface: 322.734  Negative charged surface: 157.362  Volume: 235
  Hydrophobic surface: 293.782  Hydrophilic surface: 186.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00482337
BACHEM-ZINC01576258