MMsINC Database Search


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MMsINC code: MMs01383903

Type: Neutral
Formula: C₁₆H₁₃F₄NO₂

SMILES:

Fc1ccc(cc1)C(NC(=O)c1ccc(OC(F)(F)F)cc1)C

InChI:

InChI=1/C16H13F4NO2/c1-10(11-2-6-13(17)7-3-11)21-15(22)12-4-8-14(9-5-12)23-16(18,19)20/h2-10H,1H3,(H,21,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7235 kcal/mol

Physical Properties
Molecular Weight: 327.277 g/mol	logS: -5.11043	SlogP: 4.7307	Reactive groups: 0

Topological Properties
Globularity: 0.0556315	Sterimol/B1: 2.28218	Sterimol/B2: 2.5804	Sterimol/B3: 4.66737
Sterimol/B4: 6.52172	Sterimol/L: 16.016

Surface and Volume Properties
Accessible surface: 537.254	Positive charged surface: 224.603	Negative charged surface: 312.652	Volume: 272.25
Hydrophobic surface: 366.175	Hydrophilic surface: 171.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.