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NCID-ZINC05759363

 MMsINC code: MMs02495345
Type: Neutral
Formula: C21H20O11
SMILES:   O1C(C)C(O)C(O)C(O)C1OC1=C(Oc2c(ccc(O)c2)C1=O)c1ccc(O)c(O)c1O
InChI:   InChI=1/C21H20O11/c1-7-13(24)17(28)18(29)21(30-7)32-20-15(26)9-3-2-8(22)6-12(9)31-19(20)10-4-5-11(23)16(27)14(10)25/h2-7,13,17-18,21-25,27-29H,1H3/t7-,13-,17-,18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.38 g/mol  logS: -3.0789  SlogP: 0.297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.184897  Sterimol/B1: 2.27254  Sterimol/B2: 2.5266  Sterimol/B3: 6.22461
  Sterimol/B4: 9.10795  Sterimol/L: 15.2454 
 
 Surface and Volume Properties
  Accessible surface: 625.537  Positive charged surface: 401.579  Negative charged surface: 223.958  Volume: 372.375
  Hydrophobic surface: 297.067  Hydrophilic surface: 328.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.