MMsINC Database Search


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MMsINC code: MMs00695100

Type: Neutral
Formula: C₁₇H₁₉ClO₄

SMILES:

Clc1ccccc1OCCOCCOc1ccccc1OC

InChI:

InChI=1/C17H19ClO4/c1-19-16-8-4-5-9-17(16)22-13-11-20-10-12-21-15-7-3-2-6-14(15)18/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3549 kcal/mol

Physical Properties
Molecular Weight: 322.788 g/mol	logS: -4.20729	SlogP: 3.823	Reactive groups: 0

Topological Properties
Globularity: 0.14064	Sterimol/B1: 2.19522	Sterimol/B2: 2.42711	Sterimol/B3: 6.54715
Sterimol/B4: 7.73756	Sterimol/L: 16.1219

Surface and Volume Properties
Accessible surface: 619.842	Positive charged surface: 404.923	Negative charged surface: 214.918	Volume: 306
Hydrophobic surface: 602.124	Hydrophilic surface: 17.718

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.