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COMGENEX-ZINC06733951

 MMsINC code: MMs01196745
Type: Neutral
Formula: C19H19NO4
SMILES:   O(C)c1cc(ccc1OC)C(CC(O)=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H19NO4/c1-23-17-8-7-12(9-18(17)24-2)14(10-19(21)22)15-11-20-16-6-4-3-5-13(15)16/h3-9,11,14,20H,10H2,1-2H3,(H,21,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.364 g/mol  logS: -3.33079  SlogP: 3.7917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299104  Sterimol/B1: 2.24442  Sterimol/B2: 3.33696  Sterimol/B3: 6.96003
  Sterimol/B4: 7.09965  Sterimol/L: 14.9841 
 
 Surface and Volume Properties
  Accessible surface: 573.792  Positive charged surface: 390.702  Negative charged surface: 178.27  Volume: 310.5
  Hydrophobic surface: 435.077  Hydrophilic surface: 138.715
 
 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


MMs01196746
COMGENEX-ZINC06733951