MMsINC Database Search


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MMsINC code: MMs00753264

Type: Neutral
Formula: C₁₇H₂₅ClO₂

SMILES:

Clc1ccccc1OCCOCCC1CC(CCC1)C

InChI:

InChI=1/C17H25ClO2/c1-14-5-4-6-15(13-14)9-10-19-11-12-20-17-8-3-2-7-16(17)18/h2-3,7-8,14-15H,4-6,9-13H2,1H3/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.778 kcal/mol

Physical Properties
Molecular Weight: 296.838 g/mol	logS: -5.83045	SlogP: 4.9518	Reactive groups: 0

Topological Properties
Globularity: 0.0537299	Sterimol/B1: 2.90971	Sterimol/B2: 3.11582	Sterimol/B3: 4.78069
Sterimol/B4: 5.83306	Sterimol/L: 18.0404

Surface and Volume Properties
Accessible surface: 584.364	Positive charged surface: 394.563	Negative charged surface: 189.801	Volume: 298.75
Hydrophobic surface: 561.926	Hydrophilic surface: 22.438

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.