MMsINC Database Search


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MMsINC code: MMs02845146

Type: Neutral
Formula: C₂₀H₂₀O₈

SMILES:

O1c2c(c(O)c(OC)c(OC)c2)C(=O)C=C1c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C20H20O8/c1-23-14-6-10(7-15(24-2)19(14)26-4)12-8-11(21)17-13(28-12)9-16(25-3)20(27-5)18(17)22/h6-9,22H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.094 kcal/mol

Physical Properties
Molecular Weight: 388.372 g/mol	logS: -4.43844	SlogP: 3.0514	Reactive groups: 1

Topological Properties
Globularity: 0.0243113	Sterimol/B1: 2.46019	Sterimol/B2: 2.49187	Sterimol/B3: 3.31308
Sterimol/B4: 9.0642	Sterimol/L: 18.0644

Surface and Volume Properties
Accessible surface: 644.756	Positive charged surface: 519.192	Negative charged surface: 125.564	Volume: 348.25
Hydrophobic surface: 536.281	Hydrophilic surface: 108.475

Pharmacophoric Properties
Hydrogen bond donors: 1	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.