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NCID-ZINC05742778

 MMsINC code: MMs02493676
Type: Neutral
Formula: C21H20O9
SMILES:   O1C(C)C(O)C(O)C(O)C1Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C
InChI:   InChI=1/C21H20O9/c1-7-3-10-14(12(22)4-7)18(26)15-11(17(10)25)5-9(6-13(15)23)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3/t8-,16+,19+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.382 g/mol  logS: -3.5772  SlogP: 0.38792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066055  Sterimol/B1: 2.63859  Sterimol/B2: 3.85861  Sterimol/B3: 4.95783
  Sterimol/B4: 6.58882  Sterimol/L: 17.8245 
 
 Surface and Volume Properties
  Accessible surface: 627.055  Positive charged surface: 407.965  Negative charged surface: 219.09  Volume: 356.625
  Hydrophobic surface: 330.734  Hydrophilic surface: 296.321
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.