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PUBCHEM-ZINC05953450

 MMsINC code: MMs03458107
Type: Neutral
Formula: C19H17NO4
SMILES:   O(CC)c1cc(ccc1O)\C=C(/C(O)=O)\c1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H17NO4/c1-2-24-18-10-12(7-8-17(18)21)9-14(19(22)23)15-11-20-16-6-4-3-5-13(15)16/h3-11,20-21H,2H2,1H3,(H,22,23)/b14-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.348 g/mol  logS: -3.94313  SlogP: 3.8974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08444  Sterimol/B1: 2.52802  Sterimol/B2: 3.51631  Sterimol/B3: 4.05998
  Sterimol/B4: 7.91411  Sterimol/L: 15.9212 
 
 Surface and Volume Properties
  Accessible surface: 588.585  Positive charged surface: 369.861  Negative charged surface: 215.375  Volume: 306.375
  Hydrophobic surface: 400.341  Hydrophilic surface: 188.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03458108
PUBCHEM-ZINC05953450