MMsINC Database Search


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MMsINC code: MMs01750471

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1C=C(C(=O)c2c1cc(OC(C(OCC)=O)C)cc2)c1ccccc1

InChI:

InChI=1/C20H18O5/c1-3-23-20(22)13(2)25-15-9-10-16-18(11-15)24-12-17(19(16)21)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.85 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.37225	SlogP: 3.6332	Reactive groups: 1

Topological Properties
Globularity: 0.0356906	Sterimol/B1: 2.35724	Sterimol/B2: 2.38773	Sterimol/B3: 4.91306
Sterimol/B4: 6.32537	Sterimol/L: 20.5444

Surface and Volume Properties
Accessible surface: 610.459	Positive charged surface: 353.357	Negative charged surface: 257.102	Volume: 321.375
Hydrophobic surface: 495.345	Hydrophilic surface: 115.114

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.