MMsINC Database Search


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MMsINC code: MMs02989696

Type: Neutral
Formula: C₁₀H₁₀F₃NO₃

SMILES:

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

InChI:

InChI=1/C10H10F3NO3/c11-10(12,13)9(17,7(14)8(15)16)6-4-2-1-3-5-6/h1-5,7,17H,14H2,(H,15,16)/t7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8781 kcal/mol

Physical Properties
Molecular Weight: 249.188 g/mol	logS: -1.92609	SlogP: 1.5798	Reactive groups: 0

Topological Properties
Globularity: 0.213851	Sterimol/B1: 3.47444	Sterimol/B2: 3.55304	Sterimol/B3: 3.63816
Sterimol/B4: 4.5372	Sterimol/L: 11.8942

Surface and Volume Properties
Accessible surface: 389.246	Positive charged surface: 187.147	Negative charged surface: 202.1	Volume: 191.875
Hydrophobic surface: 168.47	Hydrophilic surface: 220.776

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02989697
PUBCHEM-ZINC03074216