MMsINC Database Search


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MMsINC code: MMs03091347

Type: Neutral
Formula: C₂₀H₁₆O₆

SMILES:

O1CC(Cc2cc3OCOc3cc2)\C(=C/c2cc3OCOc3cc2)\C1=O

InChI:

InChI=1/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,6-8,14H,5,9-11H2/b15-6+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.745 kcal/mol

Physical Properties
Molecular Weight: 352.342 g/mol	logS: -3.92691	SlogP: 2.94307	Reactive groups: 0

Topological Properties
Globularity: 0.0347939	Sterimol/B1: 2.88306	Sterimol/B2: 3.45044	Sterimol/B3: 3.69039
Sterimol/B4: 8.03774	Sterimol/L: 16.004

Surface and Volume Properties
Accessible surface: 548.964	Positive charged surface: 338.884	Negative charged surface: 210.081	Volume: 310.625
Hydrophobic surface: 368.327	Hydrophilic surface: 180.637

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: no related molecules available.