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BACHEM-ZINC02569779

 MMsINC code: MMs00484394
Type: Ionized
Formula: C12H22NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(CC(C)(C)C)C(=O)[O-]
InChI:   InChI=1/C12H23NO4/c1-11(2,3)7-8(9(14)15)13-10(16)17-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15)/p-1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.311 g/mol  logS: -3.15249  SlogP: 1.0658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143236  Sterimol/B1: 2.00865  Sterimol/B2: 3.24431  Sterimol/B3: 5.11996
  Sterimol/B4: 6.38236  Sterimol/L: 12.9462 
 
 Surface and Volume Properties
  Accessible surface: 479.057  Positive charged surface: 311.436  Negative charged surface: 167.62  Volume: 250.875
  Hydrophobic surface: 278.131  Hydrophilic surface: 200.926
 
 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:


MMs00484393
BACHEM-ZINC02569779