MMsINC Database Search


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MMsINC code: MMs01769607

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1C=C(c2ccccc2OC)C(=O)c2c1cc(OC(C(OC)=O)C)cc2

InChI:

InChI=1/C20H18O6/c1-12(20(22)24-3)26-13-8-9-15-18(10-13)25-11-16(19(15)21)14-6-4-5-7-17(14)23-2/h4-12H,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.258 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -5.09542	SlogP: 3.2517	Reactive groups: 1

Topological Properties
Globularity: 0.0561599	Sterimol/B1: 2.81384	Sterimol/B2: 3.83531	Sterimol/B3: 4.08375
Sterimol/B4: 6.7408	Sterimol/L: 19.1646

Surface and Volume Properties
Accessible surface: 620.948	Positive charged surface: 405.649	Negative charged surface: 215.298	Volume: 330.75
Hydrophobic surface: 525.748	Hydrophilic surface: 95.2

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.