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IBS-ZINC02150252

 MMsINC code: MMs01795777
Type: Neutral
Formula: C26H30O5
SMILES:   O1c2c(ccc(OCc3c(C)c(C)c(C)c(C)c3C)c2C)C(C)=C(CCC(O)=O)C1=O
InChI:   InChI=1/C26H30O5/c1-13-14(2)16(4)22(17(5)15(13)3)12-30-23-10-8-20-18(6)21(9-11-24(27)28)26(29)31-25(20)19(23)7/h8,10H,9,11-12H2,1-7H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.521 g/mol  logS: -7.21902  SlogP: 5.93982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630426  Sterimol/B1: 4.04986  Sterimol/B2: 4.52853  Sterimol/B3: 4.7322
  Sterimol/B4: 5.07292  Sterimol/L: 21.414 
 
 Surface and Volume Properties
  Accessible surface: 708.099  Positive charged surface: 422.964  Negative charged surface: 285.136  Volume: 416.625
  Hydrophobic surface: 560.523  Hydrophilic surface: 147.576
 
 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


MMs01795778
IBS-ZINC02150252