MMsINC Database Search


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MMsINC code: MMs02906782

Type: Neutral
Formula: C₂₀H₂₃ClO₃

SMILES:

Clc1ccccc1OC(=O)CCCOc1cc(C)c(cc1)C(C)C

InChI:

InChI=1/C20H23ClO3/c1-14(2)17-11-10-16(13-15(17)3)23-12-6-9-20(22)24-19-8-5-4-7-18(19)21/h4-5,7-8,10-11,13-14H,6,9,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4342 kcal/mol

Physical Properties
Molecular Weight: 346.854 g/mol	logS: -6.37202	SlogP: 5.53642	Reactive groups: 0

Topological Properties
Globularity: 0.0358349	Sterimol/B1: 2.39071	Sterimol/B2: 3.37208	Sterimol/B3: 4.91277
Sterimol/B4: 6.18055	Sterimol/L: 20.4267

Surface and Volume Properties
Accessible surface: 645.063	Positive charged surface: 378.544	Negative charged surface: 266.518	Volume: 342.25
Hydrophobic surface: 567.379	Hydrophilic surface: 77.684

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.