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BACHEM-ZINC02572084

 MMsINC code: MMs00484451
Type: Neutral
Formula: C8H17NO3
SMILES:   O(C(C)(C)C)CC(N)C(OC)=O
InChI:   InChI=1/C8H17NO3/c1-8(2,3)12-5-6(9)7(10)11-4/h6H,5,9H2,1-4H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.228 g/mol  logS: -0.81434  SlogP: 0.3018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118298  Sterimol/B1: 1.99487  Sterimol/B2: 3.80877  Sterimol/B3: 4.29414
  Sterimol/B4: 4.76609  Sterimol/L: 12.5013 
 
 Surface and Volume Properties
  Accessible surface: 405.98  Positive charged surface: 302.29  Negative charged surface: 103.689  Volume: 182.125
  Hydrophobic surface: 256.304  Hydrophilic surface: 149.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.