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OTAVA-ZINC01912113

 MMsINC code: MMs02566092
Type: Neutral
Formula: C26H23NO4
SMILES:   O1c2c(cc(cc2)C)/C(=N/c2cc(ccc2)C(OCC)=O)/C=C1c1ccc(OC)cc1
InChI:   InChI=1/C26H23NO4/c1-4-30-26(28)19-6-5-7-20(15-19)27-23-16-25(18-9-11-21(29-3)12-10-18)31-24-13-8-17(2)14-22(23)24/h5-16H,4H2,1-3H3/b27-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -7.70036  SlogP: 5.73462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365122  Sterimol/B1: 2.90459  Sterimol/B2: 4.31902  Sterimol/B3: 7.8301
  Sterimol/B4: 9.36919  Sterimol/L: 17.7511 
 
 Surface and Volume Properties
  Accessible surface: 730.093  Positive charged surface: 465.865  Negative charged surface: 264.228  Volume: 404.25
  Hydrophobic surface: 648.395  Hydrophilic surface: 81.698
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.