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NCID-ZINC05410063

 MMsINC code: MMs02459855
Type: Neutral
Formula: C28H36O8
SMILES:   O(C)c1cc(OC(=O)c2c(cc(OC)cc2O)CC(=O)CCCCC)cc(CCCCC)c1C(O)=O
InChI:   InChI=1/C28H36O8/c1-5-7-9-11-18-14-22(17-24(35-4)26(18)27(31)32)36-28(33)25-19(13-20(29)12-10-8-6-2)15-21(34-3)16-23(25)30/h14-17,30H,5-13H2,1-4H3,(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.588 g/mol  logS: -7.86312  SlogP: 5.75134  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0522244  Sterimol/B1: 2.87343  Sterimol/B2: 4.36905  Sterimol/B3: 7.46752
  Sterimol/B4: 8.85908  Sterimol/L: 20.3717 
 
 Surface and Volume Properties
  Accessible surface: 825.132  Positive charged surface: 590.74  Negative charged surface: 234.392  Volume: 489.625
  Hydrophobic surface: 604.769  Hydrophilic surface: 220.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02459856
NCID-ZINC05410063