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ENAMINE-ZINC04469824

 MMsINC code: MMs01539902
Type: Neutral
Formula: C24H19NO5
SMILES:   O1CCC(OC(=O)c2c3c(nc4c2cccc4)/C(/CC3)=C\c2ccc(O)cc2)C1=O
InChI:   InChI=1/C24H19NO5/c26-16-8-5-14(6-9-16)13-15-7-10-18-21(24(28)30-20-11-12-29-23(20)27)17-3-1-2-4-19(17)25-22(15)18/h1-6,8-9,13,20,26H,7,10-12H2/b15-13+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.418 g/mol  logS: -5.22756  SlogP: 3.89947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299954  Sterimol/B1: 3.35902  Sterimol/B2: 3.51709  Sterimol/B3: 3.74873
  Sterimol/B4: 9.34049  Sterimol/L: 17.9722 
 
 Surface and Volume Properties
  Accessible surface: 663.443  Positive charged surface: 387.021  Negative charged surface: 270.886  Volume: 368.25
  Hydrophobic surface: 504.174  Hydrophilic surface: 159.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.