MMsINC Database Search


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MMsINC code: MMs01433916

Type: Neutral
Formula: C₁₅H₁₁F₄NO₂

SMILES:

Fc1c(OCC(=O)NCc2ccccc2)c(F)c(F)cc1F

InChI:

InChI=1/C15H11F4NO2/c16-10-6-11(17)14(19)15(13(10)18)22-8-12(21)20-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1671 kcal/mol

Physical Properties
Molecular Weight: 313.25 g/mol	logS: -4.55565	SlogP: 3.2046	Reactive groups: 0

Topological Properties
Globularity: 0.0516274	Sterimol/B1: 2.12071	Sterimol/B2: 3.86745	Sterimol/B3: 3.86919
Sterimol/B4: 5.19886	Sterimol/L: 16.7647

Surface and Volume Properties
Accessible surface: 531.415	Positive charged surface: 259.437	Negative charged surface: 271.978	Volume: 257.625
Hydrophobic surface: 467.879	Hydrophilic surface: 63.536

Pharmacophoric Properties
Hydrogen bond donors: 1	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.