MMsINC Database Search


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MMsINC code: MMs00004924

Type: Ionized
Formula: C₁₁H₁₁FNO₃-

SMILES:

Fc1ccccc1CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C11H12FNO3/c1-7(14)13-10(11(15)16)6-8-4-2-3-5-9(8)12/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6341 kcal/mol

Physical Properties
Molecular Weight: 224.211 g/mol	logS: -2.15111	SlogP: -0.37723	Reactive groups: 0

Topological Properties
Globularity: 0.184959	Sterimol/B1: 2.36472	Sterimol/B2: 2.94467	Sterimol/B3: 4.04578
Sterimol/B4: 7.76193	Sterimol/L: 11.0518

Surface and Volume Properties
Accessible surface: 409.68	Positive charged surface: 211.52	Negative charged surface: 198.16	Volume: 203.75
Hydrophobic surface: 289.339	Hydrophilic surface: 120.341

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:

MMs00004923
ACROSORGANICS-ZINC00154532