MMsINC Database Search


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MMsINC code: MMs01378369

Type: Neutral
Formula: C₁₆H₁₃F₄NO

SMILES:

Fc1cc(ccc1)C(=O)NCCc1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C16H13F4NO/c17-14-3-1-2-12(10-14)15(22)21-9-8-11-4-6-13(7-5-11)16(18,19)20/h1-7,10H,8-9H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1227 kcal/mol

Physical Properties
Molecular Weight: 311.278 g/mol	logS: -4.71191	SlogP: 4.12847	Reactive groups: 0

Topological Properties
Globularity: 0.0437012	Sterimol/B1: 2.89071	Sterimol/B2: 3.61317	Sterimol/B3: 3.62423
Sterimol/B4: 5.11972	Sterimol/L: 17.7386

Surface and Volume Properties
Accessible surface: 534.129	Positive charged surface: 228.152	Negative charged surface: 305.977	Volume: 267.875
Hydrophobic surface: 388.068	Hydrophilic surface: 146.061

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.