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PUBCHEM-ZINC05713496

 MMsINC code: MMs03355954
Type: Neutral
Formula: C10H21NO
SMILES:   O=C(NCC)C(CCCC)CC
InChI:   InChI=1/C10H21NO/c1-4-7-8-9(5-2)10(12)11-6-3/h9H,4-8H2,1-3H3,(H,11,12)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.74922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -2.5621  SlogP: 2.3389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734042  Sterimol/B1: 2.38432  Sterimol/B2: 2.57156  Sterimol/B3: 3.30792
  Sterimol/B4: 7.60709  Sterimol/L: 13.2164 
 
 Surface and Volume Properties
  Accessible surface: 434.578  Positive charged surface: 333.882  Negative charged surface: 100.697  Volume: 202.75
  Hydrophobic surface: 336.423  Hydrophilic surface: 98.155
 
 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.