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IBS-ZINC02126626

 MMsINC code: MMs01791638
Type: Neutral
Formula: C21H24O6
SMILES:   Oc1c(cc(cc1C(O)=O)C(C)C)Cc1cc(cc(C(O)=O)c1O)C(C)C
InChI:   InChI=1/C21H24O6/c1-10(2)12-5-14(18(22)16(8-12)20(24)25)7-15-6-13(11(3)4)9-17(19(15)23)21(26)27/h5-6,8-11,22-23H,7H2,1-4H3,(H,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.417 g/mol  logS: -5.41143  SlogP: 4.33177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113976  Sterimol/B1: 3.74165  Sterimol/B2: 4.02436  Sterimol/B3: 5.30311
  Sterimol/B4: 6.48204  Sterimol/L: 15.957 
 
 Surface and Volume Properties
  Accessible surface: 624.495  Positive charged surface: 409.126  Negative charged surface: 215.369  Volume: 356.375
  Hydrophobic surface: 324.091  Hydrophilic surface: 300.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01791639
IBS-ZINC02126626