MMsINC Database Search


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MMsINC code: MMs01457700

Type: Neutral
Formula: C₁₇H₁₁F₅N₂O₄

SMILES:

Fc1c(NC(=O)COC(=O)c2cc(NC(=O)C)ccc2)c(F)c(F)c(F)c1F

InChI:

InChI=1/C17H11F5N2O4/c1-7(25)23-9-4-2-3-8(5-9)17(27)28-6-10(26)24-16-14(21)12(19)11(18)13(20)15(16)22/h2-5H,6H2,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.574 kcal/mol

Physical Properties
Molecular Weight: 402.275 g/mol	logS: -5.44739	SlogP: 3.136	Reactive groups: 0

Topological Properties
Globularity: 0.0106984	Sterimol/B1: 2.61831	Sterimol/B2: 2.66159	Sterimol/B3: 2.71662
Sterimol/B4: 6.51616	Sterimol/L: 19.9325

Surface and Volume Properties
Accessible surface: 607.123	Positive charged surface: 303.593	Negative charged surface: 303.531	Volume: 307.125
Hydrophobic surface: 475.505	Hydrophilic surface: 131.618

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.