MMsINC Database Search


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MMsINC code: MMs00746381

Type: Neutral
Formula: C₁₉H₂₃ClO₄

SMILES:

Clc1ccc(OCCOCCOc2ccc(cc2OC)C)cc1C

InChI:

InChI=1/C19H23ClO4/c1-14-4-7-18(19(12-14)21-3)24-11-9-22-8-10-23-16-5-6-17(20)15(2)13-16/h4-7,12-13H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.548 kcal/mol

Physical Properties
Molecular Weight: 350.842 g/mol	logS: -4.84168	SlogP: 4.43984	Reactive groups: 0

Topological Properties
Globularity: 0.13679	Sterimol/B1: 2.74405	Sterimol/B2: 3.41661	Sterimol/B3: 6.3512
Sterimol/B4: 7.37087	Sterimol/L: 18.0804

Surface and Volume Properties
Accessible surface: 671.389	Positive charged surface: 450.356	Negative charged surface: 221.034	Volume: 339
Hydrophobic surface: 650.249	Hydrophilic surface: 21.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.