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PUBCHEM-ZINC06040035

 MMsINC code: MMs03508649
Type: Neutral
Formula: C10H21NO
SMILES:   O=C(NC(CC)C)CCCCC
InChI:   InChI=1/C10H21NO/c1-4-6-7-8-10(12)11-9(3)5-2/h9H,4-8H2,1-3H3,(H,11,12)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.678959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -2.37409  SlogP: 2.4814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506471  Sterimol/B1: 2.81821  Sterimol/B2: 3.15129  Sterimol/B3: 3.68081
  Sterimol/B4: 4.32676  Sterimol/L: 14.6034 
 
 Surface and Volume Properties
  Accessible surface: 436.052  Positive charged surface: 332.272  Negative charged surface: 103.78  Volume: 202.25
  Hydrophobic surface: 337.172  Hydrophilic surface: 98.88
 
 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.