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IBS-ZINC02092262

 MMsINC code: MMs01782578
Type: Neutral
Formula: C24H26O5
SMILES:   O1c2c(ccc(OCc3c(C)c(C)c(C)c(C)c3C)c2)C(C)=C(CC(O)=O)C1=O
InChI:   InChI=1/C24H26O5/c1-12-13(2)15(4)21(16(5)14(12)3)11-28-18-7-8-19-17(6)20(10-23(25)26)24(27)29-22(19)9-18/h7-9H,10-11H2,1-6H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.467 g/mol  logS: -7.17663  SlogP: 5.2413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548614  Sterimol/B1: 4.09449  Sterimol/B2: 4.53608  Sterimol/B3: 4.58057
  Sterimol/B4: 4.99906  Sterimol/L: 19.9834 
 
 Surface and Volume Properties
  Accessible surface: 661.4  Positive charged surface: 387.608  Negative charged surface: 273.792  Volume: 384.25
  Hydrophobic surface: 514.408  Hydrophilic surface: 146.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01782579
IBS-ZINC02092262