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ENAMINE-ZINC04979788

 MMsINC code: MMs01571636
Type: Neutral
Formula: C24H20N2O5
SMILES:   o1cccc1C(=O)Nc1ccccc1C(OC(C(=O)c1c2c([nH]c1C)cccc2)C)=O
InChI:   InChI=1/C24H20N2O5/c1-14-21(16-8-3-5-10-18(16)25-14)22(27)15(2)31-24(29)17-9-4-6-11-19(17)26-23(28)20-12-7-13-30-20/h3-13,15,25H,1-2H3,(H,26,28)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.433 g/mol  logS: -6.51792  SlogP: 4.74982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925515  Sterimol/B1: 2.35448  Sterimol/B2: 5.51128  Sterimol/B3: 7.07348
  Sterimol/B4: 7.65406  Sterimol/L: 18.1688 
 
 Surface and Volume Properties
  Accessible surface: 704.415  Positive charged surface: 370.065  Negative charged surface: 331.517  Volume: 387.75
  Hydrophobic surface: 567.179  Hydrophilic surface: 137.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.