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IBS-ZINC02094047

 MMsINC code: MMs01783025
Type: Neutral
Formula: C24H26O5
SMILES:   O1c2c(ccc(OCc3ccc(cc3)C(C)(C)C)c2)C(C)=C(CC(OC)=O)C1=O
InChI:   InChI=1/C24H26O5/c1-15-19-11-10-18(12-21(19)29-23(26)20(15)13-22(25)27-5)28-14-16-6-8-17(9-7-16)24(2,3)4/h6-12H,13-14H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.467 g/mol  logS: -7.23894  SlogP: 5.0851  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0381698  Sterimol/B1: 2.32416  Sterimol/B2: 3.38549  Sterimol/B3: 4.29367
  Sterimol/B4: 6.0659  Sterimol/L: 22.5148 
 
 Surface and Volume Properties
  Accessible surface: 696.611  Positive charged surface: 450.838  Negative charged surface: 245.773  Volume: 388.75
  Hydrophobic surface: 546.644  Hydrophilic surface: 149.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.