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ENAMINE-ZINC07001010

 MMsINC code: MMs01718038
Type: Neutral
Formula: C23H19NO4
SMILES:   o1c2c(nc1/C(=C/c1c3c(ccc1OCC)cccc3)/CC(O)=O)cccc2
InChI:   InChI=1/C23H19NO4/c1-2-27-20-12-11-15-7-3-4-8-17(15)18(20)13-16(14-22(25)26)23-24-19-9-5-6-10-21(19)28-23/h3-13H,2,14H2,1H3,(H,25,26)/b16-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.408 g/mol  logS: -6.23681  SlogP: 5.395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13892  Sterimol/B1: 2.49496  Sterimol/B2: 3.37889  Sterimol/B3: 6.44576
  Sterimol/B4: 10.5989  Sterimol/L: 16.5788 
 
 Surface and Volume Properties
  Accessible surface: 644.757  Positive charged surface: 377.553  Negative charged surface: 258.514  Volume: 357
  Hydrophobic surface: 503.701  Hydrophilic surface: 141.056
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01718039
ENAMINE-ZINC07001010