MMsINC Database Search


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MMsINC code: MMs01417415

Type: Neutral
Formula: C₁₅H₁₀F₃NO₃

SMILES:

Fc1cccc(F)c1C(OCC(=O)Nc1cc(F)ccc1)=O

InChI:

InChI=1/C15H10F3NO3/c16-9-3-1-4-10(7-9)19-13(20)8-22-15(21)14-11(17)5-2-6-12(14)18/h1-7H,8H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7585 kcal/mol

Physical Properties
Molecular Weight: 309.243 g/mol	logS: -4.64798	SlogP: 2.8994	Reactive groups: 0

Topological Properties
Globularity: 0.0505902	Sterimol/B1: 2.56273	Sterimol/B2: 3.77393	Sterimol/B3: 3.81092
Sterimol/B4: 5.70245	Sterimol/L: 16.8787

Surface and Volume Properties
Accessible surface: 530.229	Positive charged surface: 254.381	Negative charged surface: 275.849	Volume: 256.125
Hydrophobic surface: 448.537	Hydrophilic surface: 81.692

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.