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NCID-ZINC06017953

 MMsINC code: MMs02517298
Type: Neutral
Formula: C21H22O11
SMILES:   O1C(C)C(O)C(O)C(O)C1OC1C(Oc2c(C1=O)c(O)ccc2O)c1cc(O)c(O)cc1
InChI:   InChI=1/C21H22O11/c1-7-14(26)16(28)17(29)21(30-7)32-20-15(27)13-10(23)4-5-11(24)19(13)31-18(20)8-2-3-9(22)12(25)6-8/h2-7,14,16-18,20-26,28-29H,1H3/t7-,14+,16+,17+,18+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.396 g/mol  logS: -2.24355  SlogP: 0.1336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226437  Sterimol/B1: 2.41071  Sterimol/B2: 5.49391  Sterimol/B3: 5.75208
  Sterimol/B4: 7.85614  Sterimol/L: 13.4948 
 
 Surface and Volume Properties
  Accessible surface: 661.278  Positive charged surface: 445.669  Negative charged surface: 215.61  Volume: 376.625
  Hydrophobic surface: 325.19  Hydrophilic surface: 336.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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: no related molecules available.