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ENAMINE-ZINC05798240

 MMsINC code: MMs01640505
Type: Neutral
Formula: C19H17NO4
SMILES:   o1c2c(nc1/C(=C/c1ccccc1OCC)/CC(O)=O)cccc2
InChI:   InChI=1/C19H17NO4/c1-2-23-16-9-5-3-7-13(16)11-14(12-18(21)22)19-20-15-8-4-6-10-17(15)24-19/h3-11H,2,12H2,1H3,(H,21,22)/b14-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.348 g/mol  logS: -4.35893  SlogP: 4.2418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377613  Sterimol/B1: 2.12918  Sterimol/B2: 2.81021  Sterimol/B3: 3.34569
  Sterimol/B4: 10.4144  Sterimol/L: 15.7743 
 
 Surface and Volume Properties
  Accessible surface: 584.768  Positive charged surface: 359.712  Negative charged surface: 225.056  Volume: 304.25
  Hydrophobic surface: 446.623  Hydrophilic surface: 138.145
 
 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


MMs01640506
ENAMINE-ZINC05798240