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OTAVA-ZINC01892555

 MMsINC code: MMs02565116
Type: Tautomer
Formula: C25H21NO4
SMILES:   O1c2c(cc(cc2)CC)/C(=N/c2cc(ccc2)C(O)=O)/C=C1c1ccc(OC)cc1
InChI:   InChI=1/C25H21NO4/c1-3-16-7-12-23-21(13-16)22(26-19-6-4-5-18(14-19)25(27)28)15-24(30-23)17-8-10-20(29-2)11-9-17/h4-15H,3H2,1-2H3,(H,27,28)/b26-22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.446 g/mol  logS: -7.47604  SlogP: 5.51007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419027  Sterimol/B1: 3.23013  Sterimol/B2: 3.45721  Sterimol/B3: 4.80945
  Sterimol/B4: 7.21533  Sterimol/L: 19.5454 
 
 Surface and Volume Properties
  Accessible surface: 647.927  Positive charged surface: 398.641  Negative charged surface: 249.286  Volume: 380.875
  Hydrophobic surface: 509.633  Hydrophilic surface: 138.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02565115
OTAVA-ZINC01892555