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NCID-ZINC01626207

MMsINC code: MMs02272821

Type: Neutral
Formula: C19H22O6
SMILES:   O(C)c1c(OC)cc(cc1OC)CC(C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C19H22O6/c1-22-14-7-5-13(6-8-14)15(19(20)21)9-12-10-16(23-2)18(25-4)17(11-12)24-3/h5-8,10-11,15H,9H2,1-4H3,(H,20,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=123.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.379 g/mol  logS: -3.3212  SlogP: 3.13187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542794  Sterimol/B1: 2.47048  Sterimol/B2: 4.58174  Sterimol/B3: 5.5384
  Sterimol/B4: 6.31958  Sterimol/L: 18.387 
 
 Surface and Volume Properties
  Accessible surface: 609.288  Positive charged surface: 475.66  Negative charged surface: 133.628  Volume: 330.875
  Hydrophobic surface: 517.844  Hydrophilic surface: 91.444
 
 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


MMs02272822
NCID-ZINC01626207