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AURORAFEINCHEMIE-ZINC04029671

 MMsINC code: MMs00463579
Type: Neutral
Formula: C25H28O5
SMILES:   O1C(CCCC(=O)CCC\C=C\c2c(C1=O)c(O)cc(OCc1ccccc1)c2)C
InChI:   InChI=1/C25H28O5/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/h2,4-6,10-12,15-16,18,27H,3,7-9,13-14,17H2,1H3/b12-6+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.494 g/mol  logS: -5.07424  SlogP: 5.7194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437432  Sterimol/B1: 2.32131  Sterimol/B2: 2.594  Sterimol/B3: 4.73403
  Sterimol/B4: 9.13609  Sterimol/L: 19.3749 
 
 Surface and Volume Properties
  Accessible surface: 671.985  Positive charged surface: 432.546  Negative charged surface: 239.439  Volume: 402.75
  Hydrophobic surface: 547.862  Hydrophilic surface: 124.123
 
 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.