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MMsINC code: MMs00572806

Type: Ionized
Formula: C₁₆H₁₉FNO₃-

SMILES:

Fc1cc(NC(=O)C2CCC(C(=O)[O-])(C)C2(C)C)ccc1

InChI:

InChI=1/C16H20FNO3/c1-15(2)12(7-8-16(15,3)14(20)21)13(19)18-11-6-4-5-10(17)9-11/h4-6,9,12H,7-8H2,1-3H3,(H,18,19)(H,20,21)/p-1/t12-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.632 kcal/mol

Physical Properties
Molecular Weight: 292.33 g/mol	logS: -3.63756	SlogP: 1.9566	Reactive groups: 0

Topological Properties
Globularity: 0.126495	Sterimol/B1: 2.11825	Sterimol/B2: 3.68659	Sterimol/B3: 4.27821
Sterimol/B4: 5.83574	Sterimol/L: 15.2453

Surface and Volume Properties
Accessible surface: 494.786	Positive charged surface: 270.433	Negative charged surface: 224.353	Volume: 278.25
Hydrophobic surface: 365.252	Hydrophilic surface: 129.534

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00572805
CHEMBLOCK-ZINC04717958