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PUBCHEM-ZINC05298743

 MMsINC code: MMs03235399
Type: Neutral
Formula: C8H17NO2
SMILES:   O=C(NO)C(CCC)CCC
InChI:   InChI=1/C8H17NO2/c1-3-5-7(6-4-2)8(10)9-11/h7,11H,3-6H2,1-2H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -2.14427  SlogP: 1.7082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102817  Sterimol/B1: 2.44786  Sterimol/B2: 2.73404  Sterimol/B3: 3.0534
  Sterimol/B4: 7.76954  Sterimol/L: 11.2383 
 
 Surface and Volume Properties
  Accessible surface: 386.406  Positive charged surface: 274.793  Negative charged surface: 111.612  Volume: 172.125
  Hydrophobic surface: 231.954  Hydrophilic surface: 154.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.