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MMsINC code: MMs00473557

Type: Neutral
Formula: C₁₆H₁₉FN₂O₃

SMILES:

Fc1cc2cc(n(c2cc1)C)C(=O)NC(CC(C)C)C(O)=O

InChI:

InChI=1/C16H19FN2O3/c1-9(2)6-12(16(21)22)18-15(20)14-8-10-7-11(17)4-5-13(10)19(14)3/h4-5,7-9,12H,6H2,1-3H3,(H,18,20)(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8489 kcal/mol

Physical Properties
Molecular Weight: 306.337 g/mol	logS: -3.71808	SlogP: 2.9057	Reactive groups: 0

Topological Properties
Globularity: 0.109628	Sterimol/B1: 2.1064	Sterimol/B2: 3.78958	Sterimol/B3: 4.57395
Sterimol/B4: 6.85187	Sterimol/L: 15.1498

Surface and Volume Properties
Accessible surface: 550.751	Positive charged surface: 325.833	Negative charged surface: 219.25	Volume: 288.25
Hydrophobic surface: 395.09	Hydrophilic surface: 155.661

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00473558
AURORAFEINCHEMIE-ZINC05302407