MMsINC Database Search


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MMsINC code: MMs00778331

Type: Neutral
Formula: C₁₆H₁₇ClO₃

SMILES:

Clc1ccc(OCCOc2ccccc2OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7096 kcal/mol

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

Topological Properties
Globularity: 0.0570736	Sterimol/B1: 2.27395	Sterimol/B2: 2.70122	Sterimol/B3: 4.21176
Sterimol/B4: 8.72642	Sterimol/L: 16.7804

Surface and Volume Properties
Accessible surface: 567.451	Positive charged surface: 331.83	Negative charged surface: 235.621	Volume: 281.875
Hydrophobic surface: 529.349	Hydrophilic surface: 38.102

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.