MMsINC Database Search


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MMsINC code: MMs02272855

Type: Neutral
Formula: C₁₉H₁₈O₈

SMILES:

O1c2c(C(=O)C(OC)=C1c1cc(OC)c(O)cc1)c(O)cc(OC)c2OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.852 kcal/mol

Physical Properties
Molecular Weight: 374.345 g/mol	logS: -4.06214	SlogP: 2.7139	Reactive groups: 1

Topological Properties
Globularity: 0.0707048	Sterimol/B1: 2.44221	Sterimol/B2: 2.44495	Sterimol/B3: 4.84869
Sterimol/B4: 8.41275	Sterimol/L: 16.2819

Surface and Volume Properties
Accessible surface: 604.053	Positive charged surface: 476.267	Negative charged surface: 127.786	Volume: 329
Hydrophobic surface: 452.814	Hydrophilic surface: 151.239

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.