MMsINC Database Search


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MMsINC code: MMs02293448

Type: Neutral
Formula: C₁₅H₁₀F₃NO₂

SMILES:

Fc1ccc(cc1)C(O)C(F)(F)c1oc2c(n1)cccc2

InChI:

InChI=1/C15H10F3NO2/c16-10-7-5-9(6-8-10)13(20)15(17,18)14-19-11-3-1-2-4-12(11)21-14/h1-8,13,20H/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5236 kcal/mol

Physical Properties
Molecular Weight: 293.244 g/mol	logS: -4.38395	SlogP: 4.1993	Reactive groups: 0

Topological Properties
Globularity: 0.0293107	Sterimol/B1: 2.89096	Sterimol/B2: 3.18241	Sterimol/B3: 3.28513
Sterimol/B4: 4.49002	Sterimol/L: 16.1799

Surface and Volume Properties
Accessible surface: 482.248	Positive charged surface: 222.426	Negative charged surface: 259.822	Volume: 242
Hydrophobic surface: 366.91	Hydrophilic surface: 115.338

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