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NCID-ZINC05922773

 MMsINC code: MMs02511326
Type: Neutral
Formula: C21H20O13
SMILES:   O1C(C(O)C(O)C(O)C1CO)c1c(O)c2c(OC(=C(O)C2=O)c2cc(O)c(O)cc2O)
cc1O
InChI:   InChI=1/C21H20O13/c22-4-11-14(27)17(30)19(32)21(34-11)12-9(26)3-10-13(15(12)28)16(29)18(31)20(33-10)5-1-7(24)8(25)2-6(5)23/h1-3,11,14,17,19,21-28,30-32H,4H2/t11-,14+,17+,19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.378 g/mol  logS: -1.8677  SlogP: -0.6731  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0595202  Sterimol/B1: 3.28826  Sterimol/B2: 3.43089  Sterimol/B3: 4.33874
  Sterimol/B4: 5.68682  Sterimol/L: 18.9873 
 
 Surface and Volume Properties
  Accessible surface: 681.054  Positive charged surface: 472.064  Negative charged surface: 208.99  Volume: 383.625
  Hydrophobic surface: 243.951  Hydrophilic surface: 437.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 10  Hydrogen bond acceptors: 12  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.