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CHEMDIV-ZINC00381536

MMsINC code: MMs00849820

Type: Neutral
Formula: C21H15NO4
SMILES:   O1c2c(C=C(NC(=O)c3ccccc3OC)C1=O)c1c(cc2)cccc1
InChI:   InChI=1/C21H15NO4/c1-25-18-9-5-4-8-15(18)20(23)22-17-12-16-14-7-3-2-6-13(14)10-11-19(16)26-21(17)24/h2-12H,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=147.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.354 g/mol  logS: -6.70528  SlogP: 3.5383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606892  Sterimol/B1: 2.16395  Sterimol/B2: 2.94301  Sterimol/B3: 5.32913
  Sterimol/B4: 6.5214  Sterimol/L: 16.9825 
 
 Surface and Volume Properties
  Accessible surface: 584.786  Positive charged surface: 336.065  Negative charged surface: 238.195  Volume: 317.875
  Hydrophobic surface: 496.279  Hydrophilic surface: 88.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.