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NCID-ZINC04897163

 MMsINC code: MMs02414187
Type: Neutral
Formula: C19H20O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCC=1Oc2c(C(=O)C=1)c(OC)c1c(occ1)c2
InChI:   InChI=1/C19H20O10/c1-25-18-9-2-3-26-11(9)5-12-14(18)10(21)4-8(28-12)7-27-19-17(24)16(23)15(22)13(6-20)29-19/h2-5,13,15-17,19-20,22-24H,6-7H2,1H3/t13-,15+,16+,17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.359 g/mol  logS: -3.78099  SlogP: -0.2831  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0908832  Sterimol/B1: 2.92284  Sterimol/B2: 3.65965  Sterimol/B3: 5.10602
  Sterimol/B4: 6.88883  Sterimol/L: 16.1082 
 
 Surface and Volume Properties
  Accessible surface: 639.034  Positive charged surface: 436.487  Negative charged surface: 198.091  Volume: 343.375
  Hydrophobic surface: 400.039  Hydrophilic surface: 238.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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.