MMsINC Database Search


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MMsINC code: MMs01456485

Type: Ionized
Formula: C₁₆H₁₅F₄N₂O+

SMILES:

Fc1c(F)c(F)ccc1NC(=O)C[NH+](Cc1cc(F)ccc1)C

InChI:

InChI=1/C16H14F4N2O/c1-22(8-10-3-2-4-11(17)7-10)9-14(23)21-13-6-5-12(18)15(19)16(13)20/h2-7H,8-9H2,1H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0575 kcal/mol

Physical Properties
Molecular Weight: 327.301 g/mol	logS: -4.40829	SlogP: 2.1628	Reactive groups: 0

Topological Properties
Globularity: 0.04303	Sterimol/B1: 1.969	Sterimol/B2: 3.02964	Sterimol/B3: 4.79071
Sterimol/B4: 5.16337	Sterimol/L: 17.5082

Surface and Volume Properties
Accessible surface: 549.404	Positive charged surface: 302.313	Negative charged surface: 247.091	Volume: 283.25
Hydrophobic surface: 483.049	Hydrophilic surface: 66.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01456484
ENAMINE-ZINC03459744