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AURORAFEINCHEMIE-ZINC04043462

 MMsINC code: MMs00464202
Type: Neutral
Formula: C24H30O4
SMILES:   O1c2cc(OCC3C4(C(CC(O)CC4)C(CC3=C)(C)C)C)ccc2C=CC1=O
InChI:   InChI=1/C24H30O4/c1-15-13-23(2,3)21-11-17(25)9-10-24(21,4)19(15)14-27-18-7-5-16-6-8-22(26)28-20(16)12-18/h5-8,12,17,19,21,25H,1,9-11,13-14H2,2-4H3/t17-,19+,21+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.5 g/mol  logS: -6.50649  SlogP: 4.7672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136138  Sterimol/B1: 3.58527  Sterimol/B2: 3.82603  Sterimol/B3: 5.24836
  Sterimol/B4: 7.31726  Sterimol/L: 16.7894 
 
 Surface and Volume Properties
  Accessible surface: 628.541  Positive charged surface: 391.354  Negative charged surface: 237.187  Volume: 382.375
  Hydrophobic surface: 442.512  Hydrophilic surface: 186.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules: no related molecules available.