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PUBCHEM-ZINC06039530

 MMsINC code: MMs03508449
Type: Neutral
Formula: C13H27NO
SMILES:   O=C(N(C(CC)C)C(CC)C)CCCC
InChI:   InChI=1/C13H27NO/c1-6-9-10-13(15)14(11(4)7-2)12(5)8-3/h11-12H,6-10H2,1-5H3/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.365 g/mol  logS: -2.60907  SlogP: 3.6022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155121  Sterimol/B1: 3.64615  Sterimol/B2: 4.34154  Sterimol/B3: 4.34559
  Sterimol/B4: 5.60205  Sterimol/L: 12.8574 
 
 Surface and Volume Properties
  Accessible surface: 458.41  Positive charged surface: 332.978  Negative charged surface: 125.433  Volume: 250.125
  Hydrophobic surface: 351.226  Hydrophilic surface: 107.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.