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NCID-ZINC05812926

 MMsINC code: MMs02501865
Type: Neutral
Formula: C21H20O12
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1c2c(O\C(=C/c3cc(O)c(O)c(O)c3)\C2=O)c
c(O)c1
InChI:   InChI=1/C21H20O12/c22-6-14-18(28)19(29)20(30)21(33-14)32-12-5-8(23)4-11-15(12)17(27)13(31-11)3-7-1-9(24)16(26)10(25)2-7/h1-5,14,18-26,28-30H,6H2/b13-3-/t14-,18+,19+,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.379 g/mol  logS: -2.51312  SlogP: -0.6961  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0386243  Sterimol/B1: 3.34496  Sterimol/B2: 3.88242  Sterimol/B3: 4.96039
  Sterimol/B4: 5.17978  Sterimol/L: 18.9922 
 
 Surface and Volume Properties
  Accessible surface: 684.634  Positive charged surface: 466.923  Negative charged surface: 217.712  Volume: 377.5
  Hydrophobic surface: 300.638  Hydrophilic surface: 383.996
 
 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.