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AURORAFEINCHEMIE-ZINC04064556

 MMsINC code: MMs00465306
Type: Neutral
Formula: C25H30O5
SMILES:   O1C(CCCC(=O)CCCCCc2c(C1=O)c(O)cc(OCc1ccccc1)c2)C
InChI:   InChI=1/C25H30O5/c1-18-9-8-14-21(26)13-7-3-6-12-20-15-22(16-23(27)24(20)25(28)30-18)29-17-19-10-4-2-5-11-19/h2,4-5,10-11,15-16,18,27H,3,6-9,12-14,17H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.51 g/mol  logS: -5.77841  SlogP: 5.63877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492462  Sterimol/B1: 2.33033  Sterimol/B2: 2.33901  Sterimol/B3: 4.89183
  Sterimol/B4: 8.47152  Sterimol/L: 19.7198 
 
 Surface and Volume Properties
  Accessible surface: 676.035  Positive charged surface: 437.505  Negative charged surface: 238.53  Volume: 407
  Hydrophobic surface: 567.333  Hydrophilic surface: 108.702
 
 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.