MMsINC Database Search


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MMsINC code: MMs03186962

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0505 kcal/mol

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

Topological Properties
Globularity: 0.160155	Sterimol/B1: 2.80346	Sterimol/B2: 3.27985	Sterimol/B3: 3.40503
Sterimol/B4: 5.89455	Sterimol/L: 12.3427

Surface and Volume Properties
Accessible surface: 419.637	Positive charged surface: 162.254	Negative charged surface: 257.383	Volume: 191
Hydrophobic surface: 188.409	Hydrophilic surface: 231.228

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

MMs03186963
PUBCHEM-ZINC04975980