MMsINC Database Search


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MMsINC code: MMs00762792

Type: Neutral
Formula: C₂₀H₁₆O₆

SMILES:

O1C(=CC(O)=C(C(=O)c2ccc(OC)cc2)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H16O6/c1-24-14-7-3-12(4-8-14)17-11-16(21)18(20(23)26-17)19(22)13-5-9-15(25-2)10-6-13/h3-11,21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.323 kcal/mol

Physical Properties
Molecular Weight: 352.342 g/mol	logS: -5.19653	SlogP: 3.2965	Reactive groups: 1

Topological Properties
Globularity: 0.0473913	Sterimol/B1: 2.49187	Sterimol/B2: 3.86317	Sterimol/B3: 4.83299
Sterimol/B4: 5.78659	Sterimol/L: 18.8882

Surface and Volume Properties
Accessible surface: 607.009	Positive charged surface: 376.842	Negative charged surface: 230.167	Volume: 321
Hydrophobic surface: 470.985	Hydrophilic surface: 136.024

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.