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MMsINC code: MMs00059147

Type: Neutral
Formula: C₁₀H₁₁F₂NO₃

SMILES:

FC(F)(C(N)C(O)=O)c1ccc(OC)cc1

InChI:

InChI=1/C10H11F2NO3/c1-16-7-4-2-6(3-5-7)10(11,12)8(13)9(14)15/h2-5,8H,13H2,1H3,(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6753 kcal/mol

Physical Properties
Molecular Weight: 231.198 g/mol	logS: -1.79936	SlogP: 1.5104	Reactive groups: 1

Topological Properties
Globularity: 0.0544173	Sterimol/B1: 2.88246	Sterimol/B2: 3.05737	Sterimol/B3: 3.37521
Sterimol/B4: 4.58324	Sterimol/L: 14.0607

Surface and Volume Properties
Accessible surface: 405.529	Positive charged surface: 238.941	Negative charged surface: 166.588	Volume: 194.25
Hydrophobic surface: 218.367	Hydrophilic surface: 187.162

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

MMs00059148
APOLLO-ZINC04348051