MMsINC Database Search


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MMsINC code: MMs00625674

Type: Neutral
Formula: C₁₆H₁₃F₄NO₂

SMILES:

Fc1ccc(cc1)-c1nc(C)c(C(OCC)=O)c(c1)C(F)(F)F

InChI:

InChI=1/C16H13F4NO2/c1-3-23-15(22)14-9(2)21-13(8-12(14)16(18,19)20)10-4-6-11(17)7-5-10/h4-8H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6177 kcal/mol

Physical Properties
Molecular Weight: 327.277 g/mol	logS: -4.89578	SlogP: 4.70312	Reactive groups: 0

Topological Properties
Globularity: 0.0463859	Sterimol/B1: 2.06978	Sterimol/B2: 4.62918	Sterimol/B3: 4.9656
Sterimol/B4: 5.19124	Sterimol/L: 16.7909

Surface and Volume Properties
Accessible surface: 525.798	Positive charged surface: 247.188	Negative charged surface: 273.439	Volume: 275.375
Hydrophobic surface: 383.127	Hydrophilic surface: 142.671

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.