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PUBCHEM-ZINC05501049

 MMsINC code: MMs03288593
Type: Neutral
Formula: C10H21NO
SMILES:   O=C(N(CC)CC)C(CC)(C)C
InChI:   InChI=1/C10H21NO/c1-6-10(4,5)9(12)11(7-2)8-3/h6-8H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -1.43943  SlogP: 2.291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185807  Sterimol/B1: 3.09031  Sterimol/B2: 3.37356  Sterimol/B3: 3.62864
  Sterimol/B4: 5.14516  Sterimol/L: 11.5542 
 
 Surface and Volume Properties
  Accessible surface: 384.697  Positive charged surface: 271.07  Negative charged surface: 113.627  Volume: 195.875
  Hydrophobic surface: 273.506  Hydrophilic surface: 111.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.