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CHEMBLOCK-ZINC01215708

 MMsINC code: MMs00517623
Type: Neutral
Formula: C24H20N2O5
SMILES:   O(Cc1c2c(ccc1)cccc2)c1ccc(cc1OCC)C=C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C24H20N2O5/c1-2-30-21-13-15(12-19-22(27)25-24(29)26-23(19)28)10-11-20(21)31-14-17-8-5-7-16-6-3-4-9-18(16)17/h3-13H,2,14H2,1H3,(H2,25,26,27,28,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.433 g/mol  logS: -6.88485  SlogP: 3.8333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281982  Sterimol/B1: 2.31576  Sterimol/B2: 2.96845  Sterimol/B3: 3.56218
  Sterimol/B4: 11.1675  Sterimol/L: 18.487 
 
 Surface and Volume Properties
  Accessible surface: 690.504  Positive charged surface: 399.335  Negative charged surface: 278.763  Volume: 381.75
  Hydrophobic surface: 479.337  Hydrophilic surface: 211.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.