MMsINC Database Search


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MMsINC code: MMs01551571

Type: Neutral
Formula: C₁₀H₁₁F₂NO₂

SMILES:

FC(F)C(C(N)C(O)=O)c1ccccc1

InChI:

InChI=1/C10H11F2NO2/c11-9(12)7(8(13)10(14)15)6-4-2-1-3-5-6/h1-5,7-9H,13H2,(H,14,15)/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7027 kcal/mol

Physical Properties
Molecular Weight: 215.199 g/mol	logS: -1.50978	SlogP: 1.8671	Reactive groups: 0

Topological Properties
Globularity: 0.133559	Sterimol/B1: 3.12035	Sterimol/B2: 3.57746	Sterimol/B3: 3.73947
Sterimol/B4: 4.36761	Sterimol/L: 11.8412

Surface and Volume Properties
Accessible surface: 375.442	Positive charged surface: 195.163	Negative charged surface: 180.28	Volume: 185
Hydrophobic surface: 195.304	Hydrophilic surface: 180.138

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.