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OTAVA-ZINC01971941

 MMsINC code: MMs02574621
Type: Neutral
Formula: C21H21NO4
SMILES:   O1c2c(cc(O)cc2)/C(=N/CC2OCCC2)/C=C1c1ccc(OC)cc1
InChI:   InChI=1/C21H21NO4/c1-24-16-7-4-14(5-8-16)21-12-19(22-13-17-3-2-10-25-17)18-11-15(23)6-9-20(18)26-21/h4-9,11-12,17,23H,2-3,10,13H2,1H3/b22-19-/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.402 g/mol  logS: -5.02671  SlogP: 3.8024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213335  Sterimol/B1: 3.1751  Sterimol/B2: 3.4288  Sterimol/B3: 3.57332
  Sterimol/B4: 8.09385  Sterimol/L: 18.6404 
 
 Surface and Volume Properties
  Accessible surface: 617.721  Positive charged surface: 429.893  Negative charged surface: 187.828  Volume: 335.375
  Hydrophobic surface: 532.412  Hydrophilic surface: 85.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.