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NCID-ZINC02044025

 MMsINC code: MMs02379435
Type: Neutral
Formula: C8H17NO
SMILES:   O1CCN(C(C)C)C1CC
InChI:   InChI=1/C8H17NO/c1-4-8-9(7(2)3)5-6-10-8/h7-8H,4-6H2,1-3H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.84404  SlogP: 1.4631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140833  Sterimol/B1: 2.80323  Sterimol/B2: 3.1177  Sterimol/B3: 3.53527
  Sterimol/B4: 5.64767  Sterimol/L: 10.1946 
 
 Surface and Volume Properties
  Accessible surface: 350.608  Positive charged surface: 277.954  Negative charged surface: 72.6538  Volume: 164.125
  Hydrophobic surface: 282.526  Hydrophilic surface: 68.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.