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PUBCHEM-ZINC02891871

 MMsINC code: MMs02955331
Type: Neutral
Formula: C24H29NO4
SMILES:   O(CCCC)c1ccc(cc1)C(=O)N\C(=C/c1ccccc1)\C(OCC(C)C)=O
InChI:   InChI=1/C24H29NO4/c1-4-5-15-28-21-13-11-20(12-14-21)23(26)25-22(24(27)29-17-18(2)3)16-19-9-7-6-8-10-19/h6-14,16,18H,4-5,15,17H2,1-3H3,(H,25,26)/b22-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.499 g/mol  logS: -6.10378  SlogP: 4.8356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025516  Sterimol/B1: 3.17768  Sterimol/B2: 4.09465  Sterimol/B3: 5.25622
  Sterimol/B4: 6.23875  Sterimol/L: 21.3542 
 
 Surface and Volume Properties
  Accessible surface: 725.124  Positive charged surface: 481.416  Negative charged surface: 243.708  Volume: 406.5
  Hydrophobic surface: 610.907  Hydrophilic surface: 114.217
 
 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.