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MMsINC code: MMs00043223

Type: Ionized
Formula: C₁₁H₁₀F₂NO₃-

SMILES:

Fc1cc(cc(F)c1)CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C11H11F2NO3/c1-6(15)14-10(11(16)17)4-7-2-8(12)5-9(13)3-7/h2-3,5,10H,4H2,1H3,(H,14,15)(H,16,17)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1317 kcal/mol

Physical Properties
Molecular Weight: 242.201 g/mol	logS: -2.44609	SlogP: -0.23813	Reactive groups: 0

Topological Properties
Globularity: 0.198772	Sterimol/B1: 2.22631	Sterimol/B2: 2.91934	Sterimol/B3: 3.97224
Sterimol/B4: 7.75646	Sterimol/L: 11.1319

Surface and Volume Properties
Accessible surface: 417.193	Positive charged surface: 195.014	Negative charged surface: 222.179	Volume: 205.25
Hydrophobic surface: 297.846	Hydrophilic surface: 119.347

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:

MMs00043222
APOLLO-ZINC00128233