MMsINC Database Search


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MMsINC code: MMs00623774

Type: Neutral
Formula: C₁₆H₁₅ClFNO₂

SMILES:

Clc1ccc(OC(C(=O)Nc2ccccc2F)C)cc1C

InChI:

InChI=1/C16H15ClFNO2/c1-10-9-12(7-8-13(10)17)21-11(2)16(20)19-15-6-4-3-5-14(15)18/h3-9,11H,1-2H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1102 kcal/mol

Physical Properties
Molecular Weight: 307.752 g/mol	logS: -4.94864	SlogP: 4.19352	Reactive groups: 0

Topological Properties
Globularity: 0.0678352	Sterimol/B1: 2.42575	Sterimol/B2: 2.54483	Sterimol/B3: 5.55764
Sterimol/B4: 5.66431	Sterimol/L: 17.0927

Surface and Volume Properties
Accessible surface: 540.373	Positive charged surface: 270.524	Negative charged surface: 269.849	Volume: 279.375
Hydrophobic surface: 480.486	Hydrophilic surface: 59.887

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.