MMsINC Database Search


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MMsINC code: MMs00532245

Type: Neutral
Formula: C₁₄H₁₇F₃N₂O₂

SMILES:

FC(F)(F)C1(NCC(NC1=O)C)c1cc(C)c(O)c(c1)C

InChI:

InChI=1/C14H17F3N2O2/c1-7-4-10(5-8(2)11(7)20)13(14(15,16)17)12(21)19-9(3)6-18-13/h4-5,9,18,20H,6H2,1-3H3,(H,19,21)/t9-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.542 kcal/mol

Physical Properties
Molecular Weight: 302.296 g/mol	logS: -2.81598	SlogP: 2.60594	Reactive groups: 1

Topological Properties
Globularity: 0.237514	Sterimol/B1: 2.4445	Sterimol/B2: 3.1536	Sterimol/B3: 5.72229
Sterimol/B4: 6.51117	Sterimol/L: 11.6977

Surface and Volume Properties
Accessible surface: 481.352	Positive charged surface: 278.56	Negative charged surface: 202.792	Volume: 257.875
Hydrophobic surface: 274.769	Hydrophilic surface: 206.583

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.