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ENAMINE-ZINC03566969

MMsINC code: MMs01511970

Type: Neutral
Formula: C19H27NO3
SMILES:   O(C)c1c(cccc1OC)\C=C\C(=O)NC1CCCCCCC1
InChI:   InChI=1/C19H27NO3/c1-22-17-12-8-9-15(19(17)23-2)13-14-18(21)20-16-10-6-4-3-5-7-11-16/h8-9,12-14,16H,3-7,10-11H2,1-2H3,(H,20,21)/b14-13+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=131.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.429 g/mol  logS: -4.63917  SlogP: 3.9461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407756  Sterimol/B1: 3.15314  Sterimol/B2: 4.36525  Sterimol/B3: 4.79043
  Sterimol/B4: 5.02493  Sterimol/L: 18.3276 
 
 Surface and Volume Properties
  Accessible surface: 605.766  Positive charged surface: 445.889  Negative charged surface: 159.877  Volume: 329.5
  Hydrophobic surface: 550.969  Hydrophilic surface: 54.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.