MMsINC Database Search


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MMsINC code: MMs02740061

Type: Neutral
Formula: C₁₈H₁₇ClFNO

SMILES:

Clc1cc2C3OCCCC3C(Nc2cc1)c1ccc(F)cc1

InChI:

InChI=1/C18H17ClFNO/c19-12-5-8-16-15(10-12)18-14(2-1-9-22-18)17(21-16)11-3-6-13(20)7-4-11/h3-8,10,14,17-18,21H,1-2,9H2/t14-,17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0361 kcal/mol

Physical Properties
Molecular Weight: 317.791 g/mol	logS: -4.87226	SlogP: 5.3046	Reactive groups: 0

Topological Properties
Globularity: 0.10079	Sterimol/B1: 2.39175	Sterimol/B2: 4.70928	Sterimol/B3: 4.80968
Sterimol/B4: 5.84874	Sterimol/L: 15.5862

Surface and Volume Properties
Accessible surface: 518.175	Positive charged surface: 286.463	Negative charged surface: 231.712	Volume: 291.75
Hydrophobic surface: 500.788	Hydrophilic surface: 17.387

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.