MMsINC Database Search


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MMsINC code: MMs00743548

Type: Neutral
Formula: C₁₂H₁₅F₂NO

SMILES:

Fc1cc(NC(=O)C(CCC)C)ccc1F

InChI:

InChI=1/C12H15F2NO/c1-3-4-8(2)12(16)15-9-5-6-10(13)11(14)7-9/h5-8H,3-4H2,1-2H3,(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4693 kcal/mol

Physical Properties
Molecular Weight: 227.254 g/mol	logS: -3.61827	SlogP: 3.3395	Reactive groups: 0

Topological Properties
Globularity: 0.0591124	Sterimol/B1: 2.33547	Sterimol/B2: 2.88363	Sterimol/B3: 3.99115
Sterimol/B4: 4.76753	Sterimol/L: 14.979

Surface and Volume Properties
Accessible surface: 449.327	Positive charged surface: 263.469	Negative charged surface: 185.858	Volume: 214.125
Hydrophobic surface: 373.565	Hydrophilic surface: 75.762

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