MMsINC Database Search


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MMsINC code: MMs01974284

Type: Neutral
Formula: C₁₁H₁₁F₂NO₄

SMILES:

FC(F)Oc1ccccc1C(=O)NC(C(O)=O)C

InChI:

InChI=1/C11H11F2NO4/c1-6(10(16)17)14-9(15)7-4-2-3-5-8(7)18-11(12)13/h2-6,11H,1H3,(H,14,15)(H,16,17)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4534 kcal/mol

Physical Properties
Molecular Weight: 259.208 g/mol	logS: -1.98831	SlogP: 1.9108	Reactive groups: 0

Topological Properties
Globularity: 0.0579673	Sterimol/B1: 2.17293	Sterimol/B2: 3.77672	Sterimol/B3: 4.07161
Sterimol/B4: 6.05417	Sterimol/L: 12.842

Surface and Volume Properties
Accessible surface: 448.008	Positive charged surface: 241.18	Negative charged surface: 206.827	Volume: 214
Hydrophobic surface: 222.829	Hydrophilic surface: 225.179

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01974285
IFLAB-ZINC00119262