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IBS-ZINC02117599

 MMsINC code: MMs01789173
Type: Neutral
Formula: C18H22O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1c2c(OC(=O)C(C)=C2C)cc(c1)C
InChI:   InChI=1/C18H22O8/c1-7-4-10-13(8(2)9(3)17(23)24-10)11(5-7)25-18-16(22)15(21)14(20)12(6-19)26-18/h4-5,12,14-16,18-22H,6H2,1-3H3/t12-,14-,15+,16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.366 g/mol  logS: -3.0047  SlogP: -0.11388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101155  Sterimol/B1: 2.12104  Sterimol/B2: 2.53931  Sterimol/B3: 5.0457
  Sterimol/B4: 9.00586  Sterimol/L: 15.1741 
 
 Surface and Volume Properties
  Accessible surface: 576.099  Positive charged surface: 383.777  Negative charged surface: 192.322  Volume: 326.5
  Hydrophobic surface: 356.994  Hydrophilic surface: 219.105
 
 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.