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NCID-ZINC01580527

MMsINC code: MMs02238115

Type: Neutral
Formula: C18H22O6
SMILES:   O(C)c1c(OC)cc(cc1OC)C(O)Cc1cc(O)c(OC)cc1
InChI:   InChI=1/C18H22O6/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-6,8-10,13,19-20H,7H2,1-4H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=125.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.368 g/mol  logS: -2.82484  SlogP: 2.79817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369397  Sterimol/B1: 3.17122  Sterimol/B2: 3.35849  Sterimol/B3: 5.26525
  Sterimol/B4: 6.57301  Sterimol/L: 18.2313 
 
 Surface and Volume Properties
  Accessible surface: 613.944  Positive charged surface: 487.176  Negative charged surface: 126.767  Volume: 320
  Hydrophobic surface: 506.267  Hydrophilic surface: 107.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.