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IFLAB-ZINC04248118

 MMsINC code: MMs02028850
Type: Neutral
Formula: C25H21NO5
SMILES:   O1C(Cc2c(ccc(c2)C(=O)Nc2ccc(cc2)C(OCC)=O)C1=O)c1ccccc1
InChI:   InChI=1/C25H21NO5/c1-2-30-24(28)17-8-11-20(12-9-17)26-23(27)18-10-13-21-19(14-18)15-22(31-25(21)29)16-6-4-3-5-7-16/h3-14,22H,2,15H2,1H3,(H,26,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.445 g/mol  logS: -6.39731  SlogP: 4.66527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187916  Sterimol/B1: 3.16897  Sterimol/B2: 4.06206  Sterimol/B3: 4.25779
  Sterimol/B4: 5.55441  Sterimol/L: 24.127 
 
 Surface and Volume Properties
  Accessible surface: 712.113  Positive charged surface: 410.585  Negative charged surface: 301.528  Volume: 392.375
  Hydrophobic surface: 559.571  Hydrophilic surface: 152.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.