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IBS-ZINC02124280

 MMsINC code: MMs01790975
Type: Tautomer
Formula: C23H27NO5
SMILES:   O(C(C)C)c1ccc(cc1)\C=C(\NC(=O)c1ccc(OCC(C)C)cc1)/C(O)=O
InChI:   InChI=1/C23H27NO5/c1-15(2)14-28-19-11-7-18(8-12-19)22(25)24-21(23(26)27)13-17-5-9-20(10-6-17)29-16(3)4/h5-13,15-16H,14H2,1-4H3,(H,24,25)(H,26,27)/b21-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.471 g/mol  logS: -5.35205  SlogP: 4.3641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543906  Sterimol/B1: 3.19798  Sterimol/B2: 4.10186  Sterimol/B3: 5.23497
  Sterimol/B4: 8.8437  Sterimol/L: 17.7323 
 
 Surface and Volume Properties
  Accessible surface: 717.836  Positive charged surface: 447.701  Negative charged surface: 270.135  Volume: 391.75
  Hydrophobic surface: 509.828  Hydrophilic surface: 208.008
 
 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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Parent related molecule:


MMs01790974
IBS-ZINC02124280