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NCID-ZINC01733538

 MMsINC code: MMs02355969
Type: Neutral
Formula: C13H27NO
SMILES:   O=C(N(CC(C)C)CC(C)C)CCCC
InChI:   InChI=1/C13H27NO/c1-6-7-8-13(15)14(9-11(2)3)10-12(4)5/h11-12H,6-10H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.365 g/mol  logS: -2.35819  SlogP: 3.3172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102169  Sterimol/B1: 2.96691  Sterimol/B2: 3.19432  Sterimol/B3: 3.63344
  Sterimol/B4: 7.40623  Sterimol/L: 13.8091 
 
 Surface and Volume Properties
  Accessible surface: 485.302  Positive charged surface: 361.292  Negative charged surface: 124.01  Volume: 253.5
  Hydrophobic surface: 371.266  Hydrophilic surface: 114.036
 
 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.