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CHEMBLOCK-ZINC03090471

 MMsINC code: MMs00536151
Type: Neutral
Formula: C26H19NO4
SMILES:   O(C(=O)c1ccccc1C)c1ccc2c(cccc2)c1\C=N\c1cc(ccc1)C(O)=O
InChI:   InChI=1/C26H19NO4/c1-17-7-2-4-11-21(17)26(30)31-24-14-13-18-8-3-5-12-22(18)23(24)16-27-20-10-6-9-19(15-20)25(28)29/h2-16H,1H3,(H,28,29)/b27-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.441 g/mol  logS: -7.74488  SlogP: 5.81622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966083  Sterimol/B1: 2.12159  Sterimol/B2: 2.25078  Sterimol/B3: 6.24922
  Sterimol/B4: 9.65398  Sterimol/L: 16.3716 
 
 Surface and Volume Properties
  Accessible surface: 639.916  Positive charged surface: 361.874  Negative charged surface: 268.552  Volume: 390.625
  Hydrophobic surface: 531.557  Hydrophilic surface: 108.359
 
 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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Ions/Tautomers related molecules


MMs00536152
CHEMBLOCK-ZINC03090471