MMsINC Database Search


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MMsINC code: MMs00778277

Type: Neutral
Formula: C₁₆H₁₇ClO₃

SMILES:

Clc1ccccc1OCCOc1ccc(OCC)cc1

InChI:

InChI=1/C16H17ClO3/c1-2-18-13-7-9-14(10-8-13)19-11-12-20-16-6-4-3-5-15(16)17/h3-10H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1821 kcal/mol

Physical Properties
Molecular Weight: 292.762 g/mol	logS: -4.39186	SlogP: 4.1965	Reactive groups: 0

Topological Properties
Globularity: 0.0313378	Sterimol/B1: 3.35691	Sterimol/B2: 3.62627	Sterimol/B3: 3.74385
Sterimol/B4: 4.38275	Sterimol/L: 19.0047

Surface and Volume Properties
Accessible surface: 568.753	Positive charged surface: 333.887	Negative charged surface: 234.866	Volume: 278.875
Hydrophobic surface: 532.056	Hydrophilic surface: 36.697

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.