MMsINC Database Search


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MMsINC code: MMs01713472

Type: Tautomer
Formula: C₁₅H₈F₅NO₃

SMILES:

Fc1cc(F)ccc1C(=O)Nc1cc(ccc1C(O)=O)C(F)(F)F

InChI:

InChI=1/C15H8F5NO3/c16-8-2-4-9(11(17)6-8)13(22)21-12-5-7(15(18,19)20)1-3-10(12)14(23)24/h1-6H,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6171 kcal/mol

Physical Properties
Molecular Weight: 345.223 g/mol	logS: -4.97078	SlogP: 4.2456	Reactive groups: 0

Topological Properties
Globularity: 0.0328158	Sterimol/B1: 2.75305	Sterimol/B2: 3.1293	Sterimol/B3: 4.80766
Sterimol/B4: 5.9952	Sterimol/L: 14.656

Surface and Volume Properties
Accessible surface: 501.715	Positive charged surface: 196.765	Negative charged surface: 304.95	Volume: 257.875
Hydrophobic surface: 289.387	Hydrophilic surface: 212.328

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Parent related molecule:

MMs01713471
ENAMINE-ZINC06936385