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NCID-ZINC01600514

 MMsINC code: MMs02253654
Type: Neutral
Formula: C13H27NO
SMILES:   O=C(N(CCC(C)C)CCC(C)C)CC
InChI:   InChI=1/C13H27NO/c1-6-13(15)14(9-7-11(2)3)10-8-12(4)5/h11-12H,6-10H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.365 g/mol  logS: -2.98509  SlogP: 3.3172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11429  Sterimol/B1: 1.99049  Sterimol/B2: 3.36208  Sterimol/B3: 3.5049
  Sterimol/B4: 8.29046  Sterimol/L: 13.2829 
 
 Surface and Volume Properties
  Accessible surface: 498.168  Positive charged surface: 369.369  Negative charged surface: 128.798  Volume: 254
  Hydrophobic surface: 373.498  Hydrophilic surface: 124.67
 
 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.