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BACHEM-ZINC02389801

 MMsINC code: MMs00482975
Type: Neutral
Formula: C8H17NO3
SMILES:   O(C(C)(C)C)CC(NC)C(O)=O
InChI:   InChI=1/C8H17NO3/c1-8(2,3)12-5-6(9-4)7(10)11/h6,9H,5H2,1-4H3,(H,10,11)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.228 g/mol  logS: -0.47759  SlogP: 0.4741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182915  Sterimol/B1: 2.27888  Sterimol/B2: 2.69084  Sterimol/B3: 4.13788
  Sterimol/B4: 6.24147  Sterimol/L: 10.857 
 
 Surface and Volume Properties
  Accessible surface: 394.487  Positive charged surface: 293.793  Negative charged surface: 100.694  Volume: 179.625
  Hydrophobic surface: 241.304  Hydrophilic surface: 153.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.