MMsINC Database Search


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MMsINC code: MMs00324105

Type: Neutral
Formula: C₂₀H₁₉ClO₃

SMILES:

Clc1ccccc1COc1cc2OC(=O)C(CCC)=C(c2cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7044 kcal/mol

Physical Properties
Molecular Weight: 342.822 g/mol	logS: -6.70136	SlogP: 5.678	Reactive groups: 0

Topological Properties
Globularity: 0.0160859	Sterimol/B1: 2.48088	Sterimol/B2: 3.61267	Sterimol/B3: 4.31978
Sterimol/B4: 5.05432	Sterimol/L: 19.3365

Surface and Volume Properties
Accessible surface: 592.206	Positive charged surface: 319.224	Negative charged surface: 272.981	Volume: 324.25
Hydrophobic surface: 511.278	Hydrophilic surface: 80.928

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.