MMsINC Database Search


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MMsINC code: MMs00620179

Type: Neutral
Formula: C₂₀H₁₉ClO₃

SMILES:

Clc1cc(ccc1)COc1ccc2c(OC(=O)C=C2CCC)c1C

InChI:

InChI=1/C20H19ClO3/c1-3-5-15-11-19(22)24-20-13(2)18(9-8-17(15)20)23-12-14-6-4-7-16(21)10-14/h4,6-11H,3,5,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3758 kcal/mol

Physical Properties
Molecular Weight: 342.822 g/mol	logS: -6.84488	SlogP: 5.59632	Reactive groups: 0

Topological Properties
Globularity: 0.0531328	Sterimol/B1: 2.13067	Sterimol/B2: 4.03605	Sterimol/B3: 4.45049
Sterimol/B4: 8.38776	Sterimol/L: 17.3506

Surface and Volume Properties
Accessible surface: 610.476	Positive charged surface: 335.741	Negative charged surface: 274.735	Volume: 326.375
Hydrophobic surface: 521.65	Hydrophilic surface: 88.826

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.