MMsINC Database Search


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MMsINC code: MMs00043224

Type: Neutral
Formula: C₁₂H₁₃F₂NO₄

SMILES:

FC(F)Oc1ccc(cc1)CC(NC(=O)C)C(O)=O

InChI:

InChI=1/C12H13F2NO4/c1-7(16)15-10(11(17)18)6-8-2-4-9(5-3-8)19-12(13)14/h2-5,10,12H,6H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7079 kcal/mol

Physical Properties
Molecular Weight: 273.235 g/mol	logS: -1.72993	SlogP: 1.83967	Reactive groups: 0

Topological Properties
Globularity: 0.115225	Sterimol/B1: 2.10982	Sterimol/B2: 3.24878	Sterimol/B3: 4.05051
Sterimol/B4: 7.55184	Sterimol/L: 13.4486

Surface and Volume Properties
Accessible surface: 472.289	Positive charged surface: 251.714	Negative charged surface: 220.575	Volume: 229.75
Hydrophobic surface: 258.111	Hydrophilic surface: 214.178

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

MMs00043225
APOLLO-ZINC00128270