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MMsINC code: MMs02307555

Type: Ionized
Formula: C₁₃H₁₂F₂NO₄-

SMILES:

Fc1cc(F)ccc1C(=O)CCC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C13H13F2NO4/c1-7(17)16-11(13(19)20)4-5-12(18)9-3-2-8(14)6-10(9)15/h2-3,6,11H,4-5H2,1H3,(H,16,17)(H,19,20)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3701 kcal/mol

Physical Properties
Molecular Weight: 284.238 g/mol	logS: -2.79966	SlogP: 0.1823	Reactive groups: 0

Topological Properties
Globularity: 0.0554025	Sterimol/B1: 2.46514	Sterimol/B2: 3.05599	Sterimol/B3: 3.79595
Sterimol/B4: 7.32791	Sterimol/L: 13.9625

Surface and Volume Properties
Accessible surface: 488.3	Positive charged surface: 236.681	Negative charged surface: 251.619	Volume: 242.375
Hydrophobic surface: 333.666	Hydrophilic surface: 154.634

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

MMs02307554
NCID-ZINC01671531