MMsINC Database Search


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MMsINC code: MMs00563290

Type: Ionized
Formula: C₂₀H₁₃F₄N₂O₃-

SMILES:

Fc1c(F)c2N(C=C(C(=O)[O-])C(=O)c2cc1F)c1cc(F)c(N2CCCC2)cc1

InChI:

InChI=1/C20H14F4N2O3/c21-13-7-10(3-4-15(13)25-5-1-2-6-25)26-9-12(20(28)29)19(27)11-8-14(22)16(23)17(24)18(11)26/h3-4,7-9H,1-2,5-6H2,(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3259 kcal/mol

Physical Properties
Molecular Weight: 405.327 g/mol	logS: -5.78806	SlogP: 2.8114	Reactive groups: 1

Topological Properties
Globularity: 0.046979	Sterimol/B1: 2.3586	Sterimol/B2: 4.36104	Sterimol/B3: 5.06934
Sterimol/B4: 6.6548	Sterimol/L: 16.0456

Surface and Volume Properties
Accessible surface: 593.405	Positive charged surface: 312.426	Negative charged surface: 280.98	Volume: 329.125
Hydrophobic surface: 450.048	Hydrophilic surface: 143.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00563289
CHEMBLOCK-ZINC04622729