MMsINC Database Search


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MMsINC code: MMs01833200

Type: Neutral
Formula: C₁₉H₁₇F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)CC(C(OCC)=O)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H17F3N2O2/c1-2-26-18(25)14(17-23-15-8-3-4-9-16(15)24-17)11-12-6-5-7-13(10-12)19(20,21)22/h3-10,14H,2,11H2,1H3,(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4153 kcal/mol

Physical Properties
Molecular Weight: 362.351 g/mol	logS: -5.16729	SlogP: 4.78257	Reactive groups: 0

Topological Properties
Globularity: 0.0969901	Sterimol/B1: 2.46479	Sterimol/B2: 2.53863	Sterimol/B3: 5.33046
Sterimol/B4: 8.83167	Sterimol/L: 16.4963

Surface and Volume Properties
Accessible surface: 603.008	Positive charged surface: 310.841	Negative charged surface: 292.167	Volume: 318.375
Hydrophobic surface: 432.375	Hydrophilic surface: 170.633

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