MMsINC Database Search


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MMsINC code: MMs00746359

Type: Neutral
Formula: C₂₀H₂₃ClO₃

SMILES:

Clc1ccccc1OCCCCOc1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C20H23ClO3/c1-3-8-16-11-12-19(20(15-16)22-2)24-14-7-6-13-23-18-10-5-4-9-17(18)21/h3-5,8-12,15H,6-7,13-14H2,1-2H3/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9471 kcal/mol

Physical Properties
Molecular Weight: 346.854 g/mol	logS: -5.89528	SlogP: 5.6197	Reactive groups: 0

Topological Properties
Globularity: 0.00666262	Sterimol/B1: 2.37615	Sterimol/B2: 2.37812	Sterimol/B3: 3.10766
Sterimol/B4: 8.58976	Sterimol/L: 21.4322

Surface and Volume Properties
Accessible surface: 680.789	Positive charged surface: 427.179	Negative charged surface: 253.61	Volume: 345.875
Hydrophobic surface: 650.412	Hydrophilic surface: 30.377

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.