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NCID-ZINC01646385

 MMsINC code: MMs02287024
Type: Neutral
Formula: C10H21NO
SMILES:   O=C(N)C(CCCCCC)CC
InChI:   InChI=1/C10H21NO/c1-3-5-6-7-8-9(4-2)10(11)12/h9H,3-8H2,1-2H3,(H2,11,12)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.04313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -3.37132  SlogP: 2.4683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762556  Sterimol/B1: 2.62094  Sterimol/B2: 3.43124  Sterimol/B3: 3.45881
  Sterimol/B4: 4.0409  Sterimol/L: 14.3295 
 
 Surface and Volume Properties
  Accessible surface: 423.71  Positive charged surface: 319.94  Negative charged surface: 103.771  Volume: 198.5
  Hydrophobic surface: 287.195  Hydrophilic surface: 136.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.