MMsINC Database Search


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MMsINC code: MMs00457417

Type: Neutral
Formula: C₁₀H₈F₃NO₃

SMILES:

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

InChI:

InChI=1/C10H8F3NO3/c11-10(12,13)9(17)14-7(8(15)16)6-4-2-1-3-5-6/h1-5,7H,(H,14,17)(H,15,16)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1473 kcal/mol

Physical Properties
Molecular Weight: 247.172 g/mol	logS: -2.60984	SlogP: 2.0062	Reactive groups: 0

Topological Properties
Globularity: 0.16003	Sterimol/B1: 2.80224	Sterimol/B2: 3.27724	Sterimol/B3: 3.40638
Sterimol/B4: 5.89756	Sterimol/L: 12.3439

Surface and Volume Properties
Accessible surface: 417.617	Positive charged surface: 160.957	Negative charged surface: 256.66	Volume: 191
Hydrophobic surface: 186.503	Hydrophilic surface: 231.114

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00457418
AURORAFEINCHEMIE-ZINC03851684