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NCID-ZINC01664877

 MMsINC code: MMs02301062
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(N)C(C(CC)C)CC
InChI:   InChI=1/C8H17NO/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H2,9,10)/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -2.34088  SlogP: 1.544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213078  Sterimol/B1: 3.1822  Sterimol/B2: 3.19672  Sterimol/B3: 4.011
  Sterimol/B4: 4.35874  Sterimol/L: 10.2755 
 
 Surface and Volume Properties
  Accessible surface: 347.92  Positive charged surface: 241.221  Negative charged surface: 106.699  Volume: 161.5
  Hydrophobic surface: 200.831  Hydrophilic surface: 147.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.