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PUBCHEM-ZINC04557377

 MMsINC code: MMs03133909
Type: Neutral
Formula: C21H22O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1c2c(OC(CC2=O)c2ccccc2)cc(O)c1
InChI:   InChI=1/C21H22O9/c22-9-16-18(25)19(26)20(27)21(30-16)29-15-7-11(23)6-14-17(15)12(24)8-13(28-14)10-4-2-1-3-5-10/h1-7,13,16,18-23,25-27H,8-9H2/t13-,16+,18-,19-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.398 g/mol  logS: -2.58931  SlogP: 0.3729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066431  Sterimol/B1: 3.54684  Sterimol/B2: 3.71271  Sterimol/B3: 4.23384
  Sterimol/B4: 6.09946  Sterimol/L: 18.3723 
 
 Surface and Volume Properties
  Accessible surface: 651.787  Positive charged surface: 439.302  Negative charged surface: 212.485  Volume: 363.125
  Hydrophobic surface: 415.104  Hydrophilic surface: 236.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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: no related molecules available.