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CHEMBLOCK-ZINC04534632

 MMsINC code: MMs00555443
Type: Neutral
Formula: C22H16N2O4
SMILES:   o1c2c(nc1-c1cc(\N=C/c3cc(ccc3O)C(O)=O)ccc1)cc(cc2)C
InChI:   InChI=1/C22H16N2O4/c1-13-5-8-20-18(9-13)24-21(28-20)14-3-2-4-17(11-14)23-12-16-10-15(22(26)27)6-7-19(16)25/h2-12,25H,1H3,(H,26,27)/b23-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.38 g/mol  logS: -6.70666  SlogP: 4.95762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761488  Sterimol/B1: 3.71836  Sterimol/B2: 4.80549  Sterimol/B3: 4.84036
  Sterimol/B4: 5.39379  Sterimol/L: 17.7086 
 
 Surface and Volume Properties
  Accessible surface: 605.008  Positive charged surface: 367.019  Negative charged surface: 237.989  Volume: 342.625
  Hydrophobic surface: 415.271  Hydrophilic surface: 189.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00555444
CHEMBLOCK-ZINC04534632