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IBS-ZINC02897900

 MMsINC code: MMs01870307
Type: Neutral
Formula: C23H26N2O5
SMILES:   O(C)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C23H26N2O5/c1-15(2)13-20(23(28)29)25-22(27)19(14-16-9-11-18(30-3)12-10-16)24-21(26)17-7-5-4-6-8-17/h4-12,14-15,20H,13H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)/b19-14-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -5.64849  SlogP: 3.0816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12768  Sterimol/B1: 2.57135  Sterimol/B2: 6.22358  Sterimol/B3: 6.76635
  Sterimol/B4: 7.06443  Sterimol/L: 17.1597 
 
 Surface and Volume Properties
  Accessible surface: 700.933  Positive charged surface: 432.997  Negative charged surface: 267.936  Volume: 396.875
  Hydrophobic surface: 528.061  Hydrophilic surface: 172.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01870308
IBS-ZINC02897900