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IBS-ZINC04273374

 MMsINC code: MMs01882699
Type: Neutral
Formula: C28H36O10
SMILES:   O1CC=C(\C=C\C2C3(C(CCC2=C)C(COC(=O)CCC(O)=O)(C)C(OC(=O)CCC(O
)=O)CC3)C)C1=O
InChI:   InChI=1/C28H36O10/c1-17-4-7-20-27(2,19(17)6-5-18-13-15-36-26(18)35)14-12-21(38-25(34)11-9-23(31)32)28(20,3)16-37-24(33)10-8-22(29)30/h5-6,13,19-21H,1,4,7-12,14-16H2,2-3H3,(H,29,30)(H,31,32)/b6-5+/t19-,20+,21-,27+,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.586 g/mol  logS: -5.37837  SlogP: 3.5992  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.190956  Sterimol/B1: 5.07451  Sterimol/B2: 5.26919  Sterimol/B3: 5.64382
  Sterimol/B4: 8.35103  Sterimol/L: 18.9389 
 
 Surface and Volume Properties
  Accessible surface: 822.768  Positive charged surface: 529.1  Negative charged surface: 293.668  Volume: 489.625
  Hydrophobic surface: 418.374  Hydrophilic surface: 404.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01882700
IBS-ZINC04273374