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PUBCHEM-ZINC05524148

 MMsINC code: MMs03297035
Type: Neutral
Formula: C18H31NO
SMILES:   Oc1c(cc(cc1C)C(CCCCCC)C)CN(C)C
InChI:   InChI=1/C18H31NO/c1-6-7-8-9-10-14(2)16-11-15(3)18(20)17(12-16)13-19(4)5/h11-12,14,20H,6-10,13H2,1-5H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.452 g/mol  logS: -5.13531  SlogP: 5.10252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067631  Sterimol/B1: 2.98981  Sterimol/B2: 3.53695  Sterimol/B3: 4.87645
  Sterimol/B4: 6.35847  Sterimol/L: 18.7647 
 
 Surface and Volume Properties
  Accessible surface: 603.933  Positive charged surface: 491.642  Negative charged surface: 112.291  Volume: 322.5
  Hydrophobic surface: 522.181  Hydrophilic surface: 81.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03297036
PUBCHEM-ZINC05524148