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FDA-ZINC02017274

MMsINC code: MMs01725755

Type: Neutral
Formula: C19H23NO5
SMILES:   O(C)c1c(OC)cc(cc1OC)CC1NCCc2c1cc(O)c(O)c2
InChI:   InChI=1/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=124.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.395 g/mol  logS: -2.56586  SlogP: 2.64854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821766  Sterimol/B1: 2.2778  Sterimol/B2: 2.8929  Sterimol/B3: 4.6371
  Sterimol/B4: 9.18435  Sterimol/L: 16.9632 
 
 Surface and Volume Properties
  Accessible surface: 609.519  Positive charged surface: 488.378  Negative charged surface: 121.141  Volume: 329.125
  Hydrophobic surface: 482.681  Hydrophilic surface: 126.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs01725756
FDA-ZINC02017274