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IBS-ZINC02029227

 MMsINC code: MMs01780916
Type: Neutral
Formula: C23H24O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1)C1=COc2c(C1=O)c(O)cc(OCC)c2
InChI:   InChI=1/C23H24O10/c1-2-30-13-7-15(25)18-16(8-13)31-10-14(19(18)26)11-3-5-12(6-4-11)32-23-22(29)21(28)20(27)17(9-24)33-23/h3-8,10,17,20-25,27-29H,2,9H2,1H3/t17-,20-,21+,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.435 g/mol  logS: -3.68735  SlogP: 0.5858  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0409836  Sterimol/B1: 3.83971  Sterimol/B2: 3.91236  Sterimol/B3: 4.14778
  Sterimol/B4: 6.06001  Sterimol/L: 22.3379 
 
 Surface and Volume Properties
  Accessible surface: 740.159  Positive charged surface: 499.976  Negative charged surface: 240.183  Volume: 406
  Hydrophobic surface: 463.888  Hydrophilic surface: 276.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.