MMsINC Database Search


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MMsINC code: MMs00724026

Type: Neutral
Formula: C₁₇H₁₅ClO₃

SMILES:

Clc1ccc(OCC#CCOc2ccc(OC)cc2)cc1

InChI:

InChI=1/C17H15ClO3/c1-19-15-8-10-17(11-9-15)21-13-3-2-12-20-16-6-4-14(18)5-7-16/h4-11H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6346 kcal/mol

Physical Properties
Molecular Weight: 302.757 g/mol	logS: -4.99289	SlogP: 3.80981	Reactive groups: 0

Topological Properties
Globularity: 0.0043312	Sterimol/B1: 2.37532	Sterimol/B2: 2.37991	Sterimol/B3: 2.98668
Sterimol/B4: 5.35667	Sterimol/L: 21.9796

Surface and Volume Properties
Accessible surface: 594.299	Positive charged surface: 320.957	Negative charged surface: 273.342	Volume: 291
Hydrophobic surface: 505.493	Hydrophilic surface: 88.806

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.