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NCID-ZINC05412533

 MMsINC code: MMs02460643
Type: Neutral
Formula: C21H20O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1c2c(cc(O)c1)C(=O)c1c(C2=O)c(O)cc(c1)
C
InChI:   InChI=1/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17+,19+,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.381 g/mol  logS: -3.04745  SlogP: -0.63968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511092  Sterimol/B1: 3.57514  Sterimol/B2: 3.74877  Sterimol/B3: 4.18294
  Sterimol/B4: 6.69453  Sterimol/L: 17.1819 
 
 Surface and Volume Properties
  Accessible surface: 644.482  Positive charged surface: 444.061  Negative charged surface: 200.421  Volume: 362.125
  Hydrophobic surface: 340.017  Hydrophilic surface: 304.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.