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ENAMINE-ZINC07001017

 MMsINC code: MMs01718042
Type: Neutral
Formula: C22H23NO5
SMILES:   o1c2c(nc1/C(=C/c1cccc(OCC)c1OCCC)/CC(O)=O)cccc2
InChI:   InChI=1/C22H23NO5/c1-3-12-27-21-15(8-7-11-19(21)26-4-2)13-16(14-20(24)25)22-23-17-9-5-6-10-18(17)28-22/h5-11,13H,3-4,12,14H2,1-2H3,(H,24,25)/b16-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -4.93829  SlogP: 5.0306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389334  Sterimol/B1: 2.44906  Sterimol/B2: 2.54781  Sterimol/B3: 4.28992
  Sterimol/B4: 11.2375  Sterimol/L: 18.8425 
 
 Surface and Volume Properties
  Accessible surface: 684.114  Positive charged surface: 443.625  Negative charged surface: 240.489  Volume: 369.625
  Hydrophobic surface: 514.169  Hydrophilic surface: 169.945
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01718043
ENAMINE-ZINC07001017