MMsINC Database Search


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MMsINC code: MMs01378270

Type: Neutral
Formula: C₁₆H₁₅F₂NO

SMILES:

Fc1ccc(cc1)C(NC(=O)Cc1ccc(F)cc1)C

InChI:

InChI=1/C16H15F2NO/c1-11(13-4-8-15(18)9-5-13)19-16(20)10-12-2-6-14(17)7-3-12/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1963 kcal/mol

Physical Properties
Molecular Weight: 275.298 g/mol	logS: -4.27755	SlogP: 3.48017	Reactive groups: 0

Topological Properties
Globularity: 0.0891311	Sterimol/B1: 1.969	Sterimol/B2: 3.13227	Sterimol/B3: 4.50951
Sterimol/B4: 6.00599	Sterimol/L: 16.516

Surface and Volume Properties
Accessible surface: 516.174	Positive charged surface: 276.244	Negative charged surface: 239.93	Volume: 259.375
Hydrophobic surface: 466.359	Hydrophilic surface: 49.815

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.