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BACHEM-ZINC04899586

 MMsINC code: MMs00485067
Type: Ionized
Formula: C9H16NO3-
SMILES:   O(C(C)(C)C)C1CC(NC1)C(=O)[O-]
InChI:   InChI=1/C9H17NO3/c1-9(2,3)13-6-4-7(8(11)12)10-5-6/h6-7,10H,4-5H2,1-3H3,(H,11,12)/p-1/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -1.08865  SlogP: -0.7181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19591  Sterimol/B1: 2.38016  Sterimol/B2: 2.7123  Sterimol/B3: 4.33189
  Sterimol/B4: 4.97451  Sterimol/L: 11.1012 
 
 Surface and Volume Properties
  Accessible surface: 386.007  Positive charged surface: 253.453  Negative charged surface: 132.554  Volume: 186
  Hydrophobic surface: 232.68  Hydrophilic surface: 153.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00485066
BACHEM-ZINC04899586