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OTAVA-ZINC01971974

MMsINC code: MMs02574641

Type: Neutral
Formula: C20H20NO4+
SMILES:   [o+]1c2c(cc(O)cc2)c(N2CCOCC2)cc1-c1ccc(OC)cc1
InChI:   InChI=1/C20H19NO4/c1-23-16-5-2-14(3-6-16)20-13-18(21-8-10-24-11-9-21)17-12-15(22)4-7-19(17)25-20/h2-7,12-13H,8-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=170.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.383 g/mol  logS: -5.40696  SlogP: 3.9317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520934  Sterimol/B1: 3.50915  Sterimol/B2: 3.66457  Sterimol/B3: 4.62965
  Sterimol/B4: 7.4648  Sterimol/L: 16.129 
 
 Surface and Volume Properties
  Accessible surface: 594.098  Positive charged surface: 421.722  Negative charged surface: 161.843  Volume: 321.5
  Hydrophobic surface: 490.78  Hydrophilic surface: 103.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.