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IBS-ZINC01629864

 MMsINC code: MMs01771578
Type: Neutral
Formula: C24H20O10
SMILES:   O(C(=O)c1c(cc(O)cc1O)C)c1cc(C)c(C(Oc2cc(C)c(C(O)=O)c(O)c2)=O
)c(O)c1
InChI:   InChI=1/C24H20O10/c1-10-4-13(25)7-16(26)20(10)23(31)34-15-6-12(3)21(18(28)9-15)24(32)33-14-5-11(2)19(22(29)30)17(27)8-14/h4-9,25-28H,1-3H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.414 g/mol  logS: -5.55636  SlogP: 3.57086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017086  Sterimol/B1: 2.57283  Sterimol/B2: 2.60419  Sterimol/B3: 3.8347
  Sterimol/B4: 6.49379  Sterimol/L: 23.0858 
 
 Surface and Volume Properties
  Accessible surface: 735.083  Positive charged surface: 401.889  Negative charged surface: 333.194  Volume: 405.625
  Hydrophobic surface: 412.858  Hydrophilic surface: 322.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules


MMs01771579
IBS-ZINC01629864