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BACHEM-ZINC01576322

 MMsINC code: MMs00482355
Type: Ionized
Formula: C9H15N2O5-
SMILES:   O(C(C)(C)C)C(=O)NCC(=O)NCC(=O)[O-]
InChI:   InChI=1/C9H16N2O5/c1-9(2,3)16-8(15)11-4-6(12)10-5-7(13)14/h4-5H2,1-3H3,(H,10,12)(H,11,15)(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.228 g/mol  logS: -1.25042  SlogP: -1.6228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513266  Sterimol/B1: 2.37559  Sterimol/B2: 2.76755  Sterimol/B3: 4.19401
  Sterimol/B4: 4.922  Sterimol/L: 15.9797 
 
 Surface and Volume Properties
  Accessible surface: 466.641  Positive charged surface: 297.139  Negative charged surface: 169.502  Volume: 213.875
  Hydrophobic surface: 221.2  Hydrophilic surface: 245.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00482354
BACHEM-ZINC01576322