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IBS-ZINC02094393

 MMsINC code: MMs01783120
Type: Neutral
Formula: C25H28O5
SMILES:   O1c2c(ccc(OCc3c(C)c(C)c(C)c(C)c3C)c2C)C(C)=C(CC(O)=O)C1=O
InChI:   InChI=1/C25H28O5/c1-12-13(2)15(4)21(16(5)14(12)3)11-29-22-9-8-19-17(6)20(10-23(26)27)25(28)30-24(19)18(22)7/h8-9H,10-11H2,1-7H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.494 g/mol  logS: -7.3371  SlogP: 5.54972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745072  Sterimol/B1: 4.07941  Sterimol/B2: 4.56943  Sterimol/B3: 4.60417
  Sterimol/B4: 5.01023  Sterimol/L: 19.988 
 
 Surface and Volume Properties
  Accessible surface: 678.951  Positive charged surface: 408.903  Negative charged surface: 270.047  Volume: 402.875
  Hydrophobic surface: 541.681  Hydrophilic surface: 137.27
 
 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


MMs01783121
IBS-ZINC02094393