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MMsINC code: MMs00473305

Type: Neutral
Formula: C₁₅H₁₇FN₂O₃

SMILES:

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

InChI:

InChI=1/C15H17FN2O3/c1-8(2)13(15(20)21)17-14(19)12-7-9-6-10(16)4-5-11(9)18(12)3/h4-8,13H,1-3H3,(H,17,19)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5527 kcal/mol

Physical Properties
Molecular Weight: 292.31 g/mol	logS: -2.88941	SlogP: 2.5156	Reactive groups: 0

Topological Properties
Globularity: 0.0827782	Sterimol/B1: 3.63169	Sterimol/B2: 4.03893	Sterimol/B3: 4.35566
Sterimol/B4: 4.98315	Sterimol/L: 15.3736

Surface and Volume Properties
Accessible surface: 513.571	Positive charged surface: 305.481	Negative charged surface: 202.94	Volume: 269.5
Hydrophobic surface: 369.456	Hydrophilic surface: 144.115

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

MMs00473306
AURORAFEINCHEMIE-ZINC05266827