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AURORAFEINCHEMIE-ZINC06233831

 MMsINC code: MMs00476798
Type: Neutral
Formula: C26H30O5
SMILES:   O1C(CCCC(=O)CCC\C=C/c2c(C1=O)c(O)cc(OCc1ccc(cc1)C)c2)C
InChI:   InChI=1/C26H30O5/c1-18-11-13-20(14-12-18)17-30-23-15-21-8-4-3-5-9-22(27)10-6-7-19(2)31-26(29)25(21)24(28)16-23/h4,8,11-16,19,28H,3,5-7,9-10,17H2,1-2H3/b8-4+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.521 g/mol  logS: -5.54816  SlogP: 6.02782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362615  Sterimol/B1: 3.54311  Sterimol/B2: 3.7963  Sterimol/B3: 5.22034
  Sterimol/B4: 6.25808  Sterimol/L: 20.5879 
 
 Surface and Volume Properties
  Accessible surface: 703.288  Positive charged surface: 458.62  Negative charged surface: 244.668  Volume: 420
  Hydrophobic surface: 581.157  Hydrophilic surface: 122.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.