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NCID-ZINC05004608

 MMsINC code: MMs02426832
Type: Neutral
Formula: C21H20O12
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(O)c2c(OC(=C(O)C2=O)c2cc(O)c(O)cc2
)c1
InChI:   InChI=1/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15+,17+,19+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.379 g/mol  logS: -2.54915  SlogP: -0.516  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0820075  Sterimol/B1: 3.30056  Sterimol/B2: 3.71317  Sterimol/B3: 5.01004
  Sterimol/B4: 6.82537  Sterimol/L: 18.5559 
 
 Surface and Volume Properties
  Accessible surface: 681.663  Positive charged surface: 473.402  Negative charged surface: 208.261  Volume: 377.875
  Hydrophobic surface: 300.405  Hydrophilic surface: 381.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 11  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.