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COMGENEX-ZINC04379129

 MMsINC code: MMs01134836
Type: Neutral
Formula: C20H20N2O4
SMILES:   O(C)c1cc(OC)ccc1-c1nn(-c2ccc(cc2C)C)c(c1)C(O)=O
InChI:   InChI=1/C20H20N2O4/c1-12-5-8-17(13(2)9-12)22-18(20(23)24)11-16(21-22)15-7-6-14(25-3)10-19(15)26-4/h5-11H,1-4H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -4.79144  SlogP: 3.87154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436022  Sterimol/B1: 3.00288  Sterimol/B2: 4.16072  Sterimol/B3: 4.47108
  Sterimol/B4: 7.30252  Sterimol/L: 18.5031 
 
 Surface and Volume Properties
  Accessible surface: 610.25  Positive charged surface: 411.505  Negative charged surface: 198.745  Volume: 337.75
  Hydrophobic surface: 505.215  Hydrophilic surface: 105.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01134837
COMGENEX-ZINC04379129