MMsINC Database Search


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MMsINC code: MMs00056345

Type: Neutral
Formula: C₁₁H₉F₄NO₃

SMILES:

Fc1ccc(cc1)C(NC(=O)C(F)(F)F)CC(O)=O

InChI:

InChI=1/C11H9F4NO3/c12-7-3-1-6(2-4-7)8(5-9(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)=58.1823 kcal/mol

Physical Properties
Molecular Weight: 279.189 g/mol	logS: -2.78674	SlogP: 2.5354	Reactive groups: 0

Topological Properties
Globularity: 0.164319	Sterimol/B1: 2.27885	Sterimol/B2: 4.04965	Sterimol/B3: 4.30516
Sterimol/B4: 5.65262	Sterimol/L: 12.5128

Surface and Volume Properties
Accessible surface: 443.007	Positive charged surface: 174.613	Negative charged surface: 268.394	Volume: 210.5
Hydrophobic surface: 211.833	Hydrophilic surface: 231.174

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

MMs00056346
APOLLO-ZINC03883818