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AURORAFEINCHEMIE-ZINC05382308

 MMsINC code: MMs00474965
Type: Neutral
Formula: C22H30O4
SMILES:   O(C(=O)c1ccc(O)cc1)C1C\C(=C/CCC(O)(\C=C\C1C(C)C)C)\C
InChI:   InChI=1/C22H30O4/c1-15(2)19-11-13-22(4,25)12-5-6-16(3)14-20(19)26-21(24)17-7-9-18(23)10-8-17/h6-11,13,15,19-20,23,25H,5,12,14H2,1-4H3/b13-11+,16-6+/t19-,20+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.478 g/mol  logS: -4.09995  SlogP: 4.6272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973867  Sterimol/B1: 2.4072  Sterimol/B2: 2.78903  Sterimol/B3: 4.5703
  Sterimol/B4: 8.32957  Sterimol/L: 17.2465 
 
 Surface and Volume Properties
  Accessible surface: 605.866  Positive charged surface: 384.904  Negative charged surface: 220.962  Volume: 365
  Hydrophobic surface: 431.939  Hydrophilic surface: 173.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.