MMsINC Database Search


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MMsINC code: MMs00745502

Type: Neutral
Formula: C₂₀H₁₉ClO₃

SMILES:

Clc1ccc2c(cccc2)c1OCCOc1ccc(cc1OC)C

InChI:

InChI=1/C20H19ClO3/c1-14-7-10-18(19(13-14)22-2)23-11-12-24-20-16-6-4-3-5-15(16)8-9-17(20)21/h3-10,13H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.443 kcal/mol

Physical Properties
Molecular Weight: 342.822 g/mol	logS: -6.41645	SlogP: 5.26802	Reactive groups: 0

Topological Properties
Globularity: 0.0254781	Sterimol/B1: 2.90152	Sterimol/B2: 3.38117	Sterimol/B3: 5.36988
Sterimol/B4: 5.73774	Sterimol/L: 16.9047

Surface and Volume Properties
Accessible surface: 605.753	Positive charged surface: 360.501	Negative charged surface: 235.194	Volume: 329.75
Hydrophobic surface: 595.958	Hydrophilic surface: 9.7950000000001

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