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CHEMBRIDGE-ZINC00954898

MMsINC code: MMs00648289

Type: Neutral
Formula: C25H21NO4
SMILES:   O1C=C(C(=O)c2c1cc(OCC(=O)Nc1cccc(C)c1C)cc2)c1ccccc1
InChI:   InChI=1/C25H21NO4/c1-16-7-6-10-22(17(16)2)26-24(27)15-29-19-11-12-20-23(13-19)30-14-21(25(20)28)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=139.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.446 g/mol  logS: -6.94048  SlogP: 4.93714  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0144454  Sterimol/B1: 2.88609  Sterimol/B2: 3.35104  Sterimol/B3: 3.75877
  Sterimol/B4: 5.35299  Sterimol/L: 23.7163 
 
 Surface and Volume Properties
  Accessible surface: 704.594  Positive charged surface: 393.143  Negative charged surface: 311.451  Volume: 384.125
  Hydrophobic surface: 627.304  Hydrophilic surface: 77.29
 
 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.