MMsINC Database Search


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MMsINC code: MMs00533040

Type: Neutral
Formula: C₁₉H₂₀O₇

SMILES:

O1c2c(C(=O)C(O)C1c1cc(OC)c(OC)cc1)c(OC)cc(OC)c2

InChI:

InChI=1/C19H20O7/c1-22-11-8-14(25-4)16-15(9-11)26-19(18(21)17(16)20)10-5-6-12(23-2)13(7-10)24-3/h5-9,18-19,21H,1-4H3/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.614 kcal/mol

Physical Properties
Molecular Weight: 360.362 g/mol	logS: -3.65589	SlogP: 2.4938	Reactive groups: 0

Topological Properties
Globularity: 0.0801344	Sterimol/B1: 2.31344	Sterimol/B2: 3.48445	Sterimol/B3: 4.96001
Sterimol/B4: 6.85907	Sterimol/L: 16.8104

Surface and Volume Properties
Accessible surface: 613.039	Positive charged surface: 486.25	Negative charged surface: 126.789	Volume: 326.75
Hydrophobic surface: 507.824	Hydrophilic surface: 105.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.