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OTAVA-ZINC04539903

 MMsINC code: MMs02584780
Type: Neutral
Formula: C22H16N2O3
SMILES:   OC(=O)c1cc(nc2c1cccc2)\C=C\c1c2c(n(c1)C(=O)C)cccc2
InChI:   InChI=1/C22H16N2O3/c1-14(25)24-13-15(17-6-3-5-9-21(17)24)10-11-16-12-19(22(26)27)18-7-2-4-8-20(18)23-16/h2-13H,1H3,(H,26,27)/b11-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.381 g/mol  logS: -4.9216  SlogP: 4.7182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0019713  Sterimol/B1: 2.37301  Sterimol/B2: 2.37634  Sterimol/B3: 2.40435
  Sterimol/B4: 9.12515  Sterimol/L: 16.653 
 
 Surface and Volume Properties
  Accessible surface: 608.181  Positive charged surface: 308.413  Negative charged surface: 289.735  Volume: 337.5
  Hydrophobic surface: 454.627  Hydrophilic surface: 153.554
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02584781
OTAVA-ZINC04539903