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COMGENEX-ZINC06838262

 MMsINC code: MMs01216331
Type: Neutral
Formula: C21H23NO4
SMILES:   O(C)c1cc(ccc1OC)C(CC(O)=O)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C21H23NO4/c1-4-13-6-5-7-15-17(12-22-21(13)15)16(11-20(23)24)14-8-9-18(25-2)19(10-14)26-3/h5-10,12,16,22H,4,11H2,1-3H3,(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -4.00648  SlogP: 4.35407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247205  Sterimol/B1: 2.23114  Sterimol/B2: 4.96506  Sterimol/B3: 5.22213
  Sterimol/B4: 8.89378  Sterimol/L: 15.1371 
 
 Surface and Volume Properties
  Accessible surface: 619.34  Positive charged surface: 437.326  Negative charged surface: 179.242  Volume: 344.75
  Hydrophobic surface: 467.319  Hydrophilic surface: 152.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01216332
COMGENEX-ZINC06838262