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ENAMINE-ZINC02648282

 MMsINC code: MMs01273644
Type: Neutral
Formula: C23H21NO5
SMILES:   O=C/1N(Cc2ccc(cc2)C)C(C)=C(C(OC)=O)\C\1=C/c1ccc(cc1)C(O)=O
InChI:   InChI=1/C23H21NO5/c1-14-4-6-17(7-5-14)13-24-15(2)20(23(28)29-3)19(21(24)25)12-16-8-10-18(11-9-16)22(26)27/h4-12H,13H2,1-3H3,(H,26,27)/b19-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.423 g/mol  logS: -5.29698  SlogP: 3.83242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106137  Sterimol/B1: 2.1703  Sterimol/B2: 3.12156  Sterimol/B3: 5.9691
  Sterimol/B4: 10.7623  Sterimol/L: 15.81 
 
 Surface and Volume Properties
  Accessible surface: 655.563  Positive charged surface: 413.662  Negative charged surface: 241.901  Volume: 373.125
  Hydrophobic surface: 503.44  Hydrophilic surface: 152.123
 
 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


MMs01273645
ENAMINE-ZINC02648282