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IBS-ZINC01000342

 MMsINC code: MMs01760095
Type: Neutral
Formula: C22H19NO4
SMILES:   O(C)c1c2c(c3n(c(C)c(c3c1)C(O)=O)-c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C22H19NO4/c1-13-20(22(24)25)18-12-19(27-3)16-6-4-5-7-17(16)21(18)23(13)14-8-10-15(26-2)11-9-14/h4-12H,1-3H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.397 g/mol  logS: -5.65408  SlogP: 4.80752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548034  Sterimol/B1: 2.37244  Sterimol/B2: 3.06316  Sterimol/B3: 3.86706
  Sterimol/B4: 10.2046  Sterimol/L: 16.6998 
 
 Surface and Volume Properties
  Accessible surface: 605.122  Positive charged surface: 380.402  Negative charged surface: 208.927  Volume: 343.5
  Hydrophobic surface: 497.24  Hydrophilic surface: 107.882
 
 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


MMs01760096
IBS-ZINC01000342