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ENAMINE-ZINC07001049

 MMsINC code: MMs01718052
Type: Neutral
Formula: C22H19NO5
SMILES:   o1c2c(nc1/C(=C/c1cc(OCC)c(OCC#C)cc1)/CC(O)=O)cccc2
InChI:   InChI=1/C22H19NO5/c1-3-11-27-19-10-9-15(13-20(19)26-4-2)12-16(14-21(24)25)22-23-17-7-5-6-8-18(17)28-22/h1,5-10,12-13H,4,11,14H2,2H3,(H,24,25)/b16-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.396 g/mol  logS: -5.32796  SlogP: 4.25381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238784  Sterimol/B1: 2.48998  Sterimol/B2: 2.80686  Sterimol/B3: 3.37236
  Sterimol/B4: 10.3297  Sterimol/L: 20.3705 
 
 Surface and Volume Properties
  Accessible surface: 680.989  Positive charged surface: 390.879  Negative charged surface: 290.11  Volume: 359.375
  Hydrophobic surface: 502.588  Hydrophilic surface: 178.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01718053
ENAMINE-ZINC07001049