MMsINC Database Search


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MMsINC code: MMs02307554

Type: Neutral
Formula: C₁₃H₁₃F₂NO₄

SMILES:

Fc1cc(F)ccc1C(=O)CCC(NC(=O)C)C(O)=O

InChI:

InChI=1/C13H13F2NO4/c1-7(17)16-11(13(19)20)4-5-12(18)9-3-2-8(14)6-10(9)15/h2-3,6,11H,4-5H2,1H3,(H,16,17)(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7578 kcal/mol

Physical Properties
Molecular Weight: 285.246 g/mol	logS: -2.53921	SlogP: 1.517	Reactive groups: 0

Topological Properties
Globularity: 0.0529743	Sterimol/B1: 2.15956	Sterimol/B2: 2.40707	Sterimol/B3: 3.64807
Sterimol/B4: 7.51409	Sterimol/L: 13.9531

Surface and Volume Properties
Accessible surface: 493.849	Positive charged surface: 262.879	Negative charged surface: 230.97	Volume: 243.5
Hydrophobic surface: 334.61	Hydrophilic surface: 159.239

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

MMs02307555
NCID-ZINC01671531