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ALFAAESAR-ZINC01677506

MMsINC code: MMs00021738

Type: Neutral
Formula: C8H17NO2
SMILES:   O(C(=O)C(N)CC(C)C)CC
InChI:   InChI=1/C8H17NO2/c1-4-11-8(10)7(9)5-6(2)3/h6-7H,4-5,9H2,1-3H3/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=30.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -1.5767  SlogP: 0.9229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128748  Sterimol/B1: 2.3688  Sterimol/B2: 3.38658  Sterimol/B3: 3.57957
  Sterimol/B4: 5.50457  Sterimol/L: 12.5192 
 
 Surface and Volume Properties
  Accessible surface: 395.286  Positive charged surface: 293.169  Negative charged surface: 102.116  Volume: 174.5
  Hydrophobic surface: 247.814  Hydrophilic surface: 147.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.