MMsINC Database Search


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MMsINC code: MMs00755139

Type: Ionized
Formula: C₁₂H₁₃FNO₃-

SMILES:

Fc1ccc(cc1)C(=O)NC(C(C)C)C(=O)[O-]

InChI:

InChI=1/C12H14FNO3/c1-7(2)10(12(16)17)14-11(15)8-3-5-9(13)6-4-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2004 kcal/mol

Physical Properties
Molecular Weight: 238.238 g/mol	logS: -2.81303	SlogP: 0.33	Reactive groups: 0

Topological Properties
Globularity: 0.10181	Sterimol/B1: 3.12045	Sterimol/B2: 3.14607	Sterimol/B3: 4.67335
Sterimol/B4: 4.69015	Sterimol/L: 13.4677

Surface and Volume Properties
Accessible surface: 445.083	Positive charged surface: 225.341	Negative charged surface: 219.742	Volume: 219.375
Hydrophobic surface: 301.742	Hydrophilic surface: 143.341

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:

MMs00755138
CHEMBRIDGE-ZINC03866354