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IFLAB-ZINC00116485

MMsINC code: MMs01974179

Type: Neutral
Formula: C18H19NO3
SMILES:   O1CCN(CC1)C(=O)COc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C18H19NO3/c20-18(19-10-12-21-13-11-19)14-22-17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9H,10-14H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=103.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.354 g/mol  logS: -4.2197  SlogP: 2.5912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146903  Sterimol/B1: 3.00661  Sterimol/B2: 3.09217  Sterimol/B3: 3.5554
  Sterimol/B4: 5.4533  Sterimol/L: 18.7406 
 
 Surface and Volume Properties
  Accessible surface: 560.475  Positive charged surface: 350.642  Negative charged surface: 198.762  Volume: 294.125
  Hydrophobic surface: 504.782  Hydrophilic surface: 55.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.