MMsINC Database Search


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MMsINC code: MMs00226362

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1C=C(Oc2cc(cc(c2)C)C)C(=O)c2c1cc(OC(OCC)=O)cc2

InChI:

InChI=1/C20H18O6/c1-4-23-20(22)26-14-5-6-16-17(10-14)24-11-18(19(16)21)25-15-8-12(2)7-13(3)9-15/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3061 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -5.99856	SlogP: 4.33424	Reactive groups: 1

Topological Properties
Globularity: 0.0733512	Sterimol/B1: 2.50435	Sterimol/B2: 4.54639	Sterimol/B3: 4.62612
Sterimol/B4: 6.855	Sterimol/L: 19.1865

Surface and Volume Properties
Accessible surface: 635.65	Positive charged surface: 377.771	Negative charged surface: 257.879	Volume: 328.75
Hydrophobic surface: 514.848	Hydrophilic surface: 120.802

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.