MMsINC Database Search


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MMsINC code: MMs00792952

Type: Neutral
Formula: C₁₃H₁₈FNO

SMILES:

Fc1cc(NC(=O)CC(C)(C)C)ccc1C

InChI:

InChI=1/C13H18FNO/c1-9-5-6-10(7-11(9)14)15-12(16)8-13(2,3)4/h5-7H,8H2,1-4H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2819 kcal/mol

Physical Properties
Molecular Weight: 223.291 g/mol	logS: -3.79721	SlogP: 3.50882	Reactive groups: 0

Topological Properties
Globularity: 0.0612079	Sterimol/B1: 2.92196	Sterimol/B2: 3.35713	Sterimol/B3: 3.40401
Sterimol/B4: 4.89865	Sterimol/L: 14.3733

Surface and Volume Properties
Accessible surface: 457.606	Positive charged surface: 290.959	Negative charged surface: 166.647	Volume: 229.375
Hydrophobic surface: 376.341	Hydrophilic surface: 81.265

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.