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BACHEM-ZINC02526287

 MMsINC code: MMs00483454
Type: Ionized
Formula: C12H22NO4-
SMILES:   O(C(C)(C)C)C(=O)N(C(CCCC)C(=O)[O-])C
InChI:   InChI=1/C12H23NO4/c1-6-7-8-9(10(14)15)13(5)11(16)17-12(2,3)4/h9H,6-8H2,1-5H3,(H,14,15)/p-1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.311 g/mol  logS: -2.53128  SlogP: 1.162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143622  Sterimol/B1: 1.969  Sterimol/B2: 3.45357  Sterimol/B3: 3.79081
  Sterimol/B4: 8.42203  Sterimol/L: 12.468 
 
 Surface and Volume Properties
  Accessible surface: 495.146  Positive charged surface: 344.724  Negative charged surface: 150.421  Volume: 253.375
  Hydrophobic surface: 336.215  Hydrophilic surface: 158.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00483453
BACHEM-ZINC02526287