MMsINC Database Search


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MMsINC code: MMs02553401

Type: Neutral
Formula: C₁₉H₁₈O₈

SMILES:

O1c2c(C(=O)C=C1c1cc(OC)c(O)c(OC)c1OC)c(O)cc(OC)c2

InChI:

InChI=1/C19H18O8/c1-23-9-5-11(20)16-12(21)8-13(27-14(16)6-9)10-7-15(24-2)17(22)19(26-4)18(10)25-3/h5-8,20,22H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137 kcal/mol

Physical Properties
Molecular Weight: 374.345 g/mol	logS: -4.02611	SlogP: 2.7484	Reactive groups: 1

Topological Properties
Globularity: 0.0898137	Sterimol/B1: 2.09074	Sterimol/B2: 4.41238	Sterimol/B3: 5.36879
Sterimol/B4: 6.93108	Sterimol/L: 16.0208

Surface and Volume Properties
Accessible surface: 611.589	Positive charged surface: 476.195	Negative charged surface: 135.394	Volume: 330.125
Hydrophobic surface: 462.243	Hydrophilic surface: 149.346

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.