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AURORAFEINCHEMIE-ZINC00135466

MMsINC code: MMs00445961

Type: Neutral
Formula: C18H16O7
SMILES:   O1C2=CC(O)=C(C(=O)C)C(=O)C2(c2c1c(C(=O)C)c(O)c(C)c2O)C
InChI:   InChI=1/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=127.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.319 g/mol  logS: -3.34427  SlogP: 2.12662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152951  Sterimol/B1: 2.20948  Sterimol/B2: 3.03654  Sterimol/B3: 4.91463
  Sterimol/B4: 8.17569  Sterimol/L: 12.9554 
 
 Surface and Volume Properties
  Accessible surface: 536.738  Positive charged surface: 324.574  Negative charged surface: 212.164  Volume: 296.5
  Hydrophobic surface: 341.297  Hydrophilic surface: 195.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.