MMsINC Database Search


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MMsINC code: MMs01971731

Type: Ionized
Formula: C₁₇H₁₅FNO₃-

SMILES:

Fc1cc(ccc1-c1ccccc1)C(C(=O)NCC(=O)[O-])C

InChI:

InChI=1/C17H16FNO3/c1-11(17(22)19-10-16(20)21)13-7-8-14(15(18)9-13)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,22)(H,20,21)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0178 kcal/mol

Physical Properties
Molecular Weight: 300.309 g/mol	logS: -4.7719	SlogP: 1.4623	Reactive groups: 0

Topological Properties
Globularity: 0.0621332	Sterimol/B1: 2.38878	Sterimol/B2: 2.40408	Sterimol/B3: 4.88633
Sterimol/B4: 5.6523	Sterimol/L: 18.3082

Surface and Volume Properties
Accessible surface: 545.86	Positive charged surface: 288.242	Negative charged surface: 253.459	Volume: 282.25
Hydrophobic surface: 396.363	Hydrophilic surface: 149.497

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

search links for this molecule:

Parent related molecule:

MMs01971730
IBS-ZINC06764358