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PUBCHEM-ZINC06203335

 MMsINC code: MMs03610906
Type: Neutral
Formula: C12H27NO2
SMILES:   OC(CN(CC(O)C)CCCCCC)C
InChI:   InChI=1/C12H27NO2/c1-4-5-6-7-8-13(9-11(2)14)10-12(3)15/h11-12,14-15H,4-10H2,1-3H3/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.353 g/mol  logS: -1.81241  SlogP: 1.6303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817043  Sterimol/B1: 2.95694  Sterimol/B2: 3.69084  Sterimol/B3: 4.85642
  Sterimol/B4: 5.16846  Sterimol/L: 14.847 
 
 Surface and Volume Properties
  Accessible surface: 502.529  Positive charged surface: 387.997  Negative charged surface: 114.532  Volume: 252.875
  Hydrophobic surface: 353.416  Hydrophilic surface: 149.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03610907
PUBCHEM-ZINC06203335