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ASINEX-ZINC00840978

 MMsINC code: MMs00187933
Type: Neutral
Formula: C21H15NO4
SMILES:   O1c2cc(ccc2OC1)C(=O)N1CCC(=O)c2c1cc1c(c2)cccc1
InChI:   InChI=1/C21H15NO4/c23-18-7-8-22(17-10-14-4-2-1-3-13(14)9-16(17)18)21(24)15-5-6-19-20(11-15)26-12-25-19/h1-6,9-11H,7-8,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.354 g/mol  logS: -5.41753  SlogP: 3.8017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334827  Sterimol/B1: 3.11691  Sterimol/B2: 3.46628  Sterimol/B3: 3.57156
  Sterimol/B4: 6.79772  Sterimol/L: 17.7306 
 
 Surface and Volume Properties
  Accessible surface: 550.18  Positive charged surface: 319.715  Negative charged surface: 220.792  Volume: 312.125
  Hydrophobic surface: 432.488  Hydrophilic surface: 117.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.