MMsINC Database Search


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MMsINC code: MMs00620490

Type: Neutral
Formula: C₁₆H₁₅ClFNO₂

SMILES:

Clc1cc(NC(=O)CCOc2ccccc2C)ccc1F

InChI:

InChI=1/C16H15ClFNO2/c1-11-4-2-3-5-15(11)21-9-8-16(20)19-12-6-7-14(18)13(17)10-12/h2-7,10H,8-9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8582 kcal/mol

Physical Properties
Molecular Weight: 307.752 g/mol	logS: -4.50335	SlogP: 4.19512	Reactive groups: 0

Topological Properties
Globularity: 0.0165247	Sterimol/B1: 1.96956	Sterimol/B2: 2.5256	Sterimol/B3: 3.5228
Sterimol/B4: 6.78246	Sterimol/L: 17.7293

Surface and Volume Properties
Accessible surface: 552.228	Positive charged surface: 291.795	Negative charged surface: 260.433	Volume: 279
Hydrophobic surface: 509.054	Hydrophilic surface: 43.174

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.