MMsINC Database Search


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MMsINC code: MMs00713415

Type: Neutral
Formula: C₁₇H₁₇ClFNO₂

SMILES:

Clc1c(cc(OC(C(=O)Nc2ccc(F)cc2)C)cc1C)C

InChI:

InChI=1/C17H17ClFNO2/c1-10-8-15(9-11(2)16(10)18)22-12(3)17(21)20-14-6-4-13(19)5-7-14/h4-9,12H,1-3H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4862 kcal/mol

Physical Properties
Molecular Weight: 321.779 g/mol	logS: -5.10911	SlogP: 4.50194	Reactive groups: 0

Topological Properties
Globularity: 0.048628	Sterimol/B1: 2.10046	Sterimol/B2: 2.85752	Sterimol/B3: 4.39325
Sterimol/B4: 7.24214	Sterimol/L: 17.6462

Surface and Volume Properties
Accessible surface: 566.689	Positive charged surface: 295.099	Negative charged surface: 271.59	Volume: 296.625
Hydrophobic surface: 503.763	Hydrophilic surface: 62.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.