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PUBCHEM-ZINC05559681

 MMsINC code: MMs03306954
Type: Neutral
Formula: C25H23NO4
SMILES:   O1c2cc(OC)ccc2/C(=N/OC(=O)C(c2ccccc2)c2ccccc2)/CC1C
InChI:   InChI=1/C25H23NO4/c1-17-15-22(21-14-13-20(28-2)16-23(21)29-17)26-30-25(27)24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,16-17,24H,15H2,1-2H3/b26-22-/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -6.14368  SlogP: 4.9456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104341  Sterimol/B1: 2.46949  Sterimol/B2: 4.30052  Sterimol/B3: 4.78972
  Sterimol/B4: 10.5454  Sterimol/L: 16.3418 
 
 Surface and Volume Properties
  Accessible surface: 674.585  Positive charged surface: 431.018  Negative charged surface: 243.567  Volume: 390.25
  Hydrophobic surface: 591.813  Hydrophilic surface: 82.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.