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IBS-ZINC02153908

MMsINC code: MMs01796410

Type: Neutral
Formula: C18H20O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC(=O)C3=C(CCC3)c2cc1
InChI:   InChI=1/C18H20O8/c19-7-13-14(20)15(21)16(22)18(26-13)24-8-4-5-10-9-2-1-3-11(9)17(23)25-12(10)6-8/h4-6,13-16,18-22H,1-3,7H2/t13-,14-,15+,16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=120.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.35 g/mol  logS: -2.94396  SlogP: -0.2782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454641  Sterimol/B1: 3.05131  Sterimol/B2: 3.92985  Sterimol/B3: 4.66516
  Sterimol/B4: 5.38355  Sterimol/L: 16.4037 
 
 Surface and Volume Properties
  Accessible surface: 588.137  Positive charged surface: 404.218  Negative charged surface: 183.919  Volume: 315.625
  Hydrophobic surface: 348.527  Hydrophilic surface: 239.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.