MMsINC Database Search


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MMsINC code: MMs02674320

Type: Neutral
Formula: C₉H₉F₂NO

SMILES:

Fc1ccc(F)cc1NC(=O)CC

InChI:

InChI=1/C9H9F2NO/c1-2-9(13)12-8-5-6(10)3-4-7(8)11/h3-5H,2H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1688 kcal/mol

Physical Properties
Molecular Weight: 185.173 g/mol	logS: -2.38606	SlogP: 2.3133	Reactive groups: 0

Topological Properties
Globularity: 0.033637	Sterimol/B1: 2.52751	Sterimol/B2: 3.02593	Sterimol/B3: 3.68334
Sterimol/B4: 4.6271	Sterimol/L: 12.3437

Surface and Volume Properties
Accessible surface: 369.276	Positive charged surface: 206.579	Negative charged surface: 162.697	Volume: 163.875
Hydrophobic surface: 305.491	Hydrophilic surface: 63.785

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