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IBS-ZINC02114343

 MMsINC code: MMs01788360
Type: Neutral
Formula: C22H17NO4
SMILES:   O1c2c3CN(COc3ccc2-c2c(cccc2)C1=O)c1cc(OC)ccc1
InChI:   InChI=1/C22H17NO4/c1-25-15-6-4-5-14(11-15)23-12-19-20(26-13-23)10-9-17-16-7-2-3-8-18(16)22(24)27-21(17)19/h2-11H,12-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.381 g/mol  logS: -6.34197  SlogP: 4.5177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011278  Sterimol/B1: 2.18146  Sterimol/B2: 3.50165  Sterimol/B3: 4.67387
  Sterimol/B4: 5.46332  Sterimol/L: 19.2355 
 
 Surface and Volume Properties
  Accessible surface: 588.577  Positive charged surface: 352.868  Negative charged surface: 224.392  Volume: 331.375
  Hydrophobic surface: 497.036  Hydrophilic surface: 91.541
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.