MMsINC Database Search


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MMsINC code: MMs00745119

Type: Neutral
Formula: C₁₈H₂₁ClO₃

SMILES:

Clc1ccc(OCCOc2ccccc2OCC)cc1CC

InChI:

InChI=1/C18H21ClO3/c1-3-14-13-15(9-10-16(14)19)21-11-12-22-18-8-6-5-7-17(18)20-4-2/h5-10,13H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6704 kcal/mol

Physical Properties
Molecular Weight: 320.816 g/mol	logS: -5.06755	SlogP: 4.75887	Reactive groups: 0

Topological Properties
Globularity: 0.0844302	Sterimol/B1: 2.13438	Sterimol/B2: 5.31226	Sterimol/B3: 5.33289
Sterimol/B4: 6.02721	Sterimol/L: 16.7573

Surface and Volume Properties
Accessible surface: 616.273	Positive charged surface: 384.383	Negative charged surface: 231.89	Volume: 315.375
Hydrophobic surface: 556.177	Hydrophilic surface: 60.096

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.