MMsINC Database Search


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MMsINC code: MMs02229106

Type: Neutral
Formula: C₁₁H₉F₄NO₃

SMILES:

Fc1cc(ccc1)CC(NC(=O)C(F)(F)F)C(O)=O

InChI:

InChI=1/C11H9F4NO3/c12-7-3-1-2-6(4-7)5-8(9(17)18)16-10(19)11(13,14)15/h1-4,8H,5H2,(H,16,19)(H,17,18)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2555 kcal/mol

Physical Properties
Molecular Weight: 279.189 g/mol	logS: -2.96629	SlogP: 1.91977	Reactive groups: 0

Topological Properties
Globularity: 0.16392	Sterimol/B1: 2.65229	Sterimol/B2: 4.20591	Sterimol/B3: 4.22679
Sterimol/B4: 5.50533	Sterimol/L: 11.1701

Surface and Volume Properties
Accessible surface: 439.514	Positive charged surface: 171.111	Negative charged surface: 268.403	Volume: 211.875
Hydrophobic surface: 214.752	Hydrophilic surface: 224.762

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02229107
NCID-ZINC01568166