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NCID-ZINC05409528

 MMsINC code: MMs02459648
Type: Neutral
Formula: C19H18O11
SMILES:   O1C(C(O)C(O)C(O)C1CO)c1c(O)c2c(Oc3c(cc(O)c(O)c3)C2=O)cc1O
InChI:   InChI=1/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15+,17+,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.342 g/mol  logS: -2.01372  SlogP: -0.5439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777313  Sterimol/B1: 3.17606  Sterimol/B2: 3.22455  Sterimol/B3: 4.45102
  Sterimol/B4: 5.35315  Sterimol/L: 17.2705 
 
 Surface and Volume Properties
  Accessible surface: 610.872  Positive charged surface: 422.303  Negative charged surface: 188.569  Volume: 341.375
  Hydrophobic surface: 261.656  Hydrophilic surface: 349.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  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.