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IBS-ZINC05206856

 MMsINC code: MMs01930199
Type: Neutral
Formula: C23H26N2O5
SMILES:   O(CC)c1ccc(cc1)\C=C\C(=O)C=1C(=O)N(CCC=2CCCCC=2)C(=O)NC=1O
InChI:   InChI=1/C23H26N2O5/c1-2-30-18-11-8-17(9-12-18)10-13-19(26)20-21(27)24-23(29)25(22(20)28)15-14-16-6-4-3-5-7-16/h6,8-13,27H,2-5,7,14-15H2,1H3,(H,24,29)/b13-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -5.22995  SlogP: 3.8795  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0190523  Sterimol/B1: 2.61607  Sterimol/B2: 2.90107  Sterimol/B3: 2.97299
  Sterimol/B4: 11.6202  Sterimol/L: 17.5573 
 
 Surface and Volume Properties
  Accessible surface: 721.581  Positive charged surface: 481.904  Negative charged surface: 239.677  Volume: 391.375
  Hydrophobic surface: 528.297  Hydrophilic surface: 193.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.