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MMsINC code: MMs01331584

Type: Ionized
Formula: C₁₂H₁₂FN₂O₄-

SMILES:

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

InChI:

InChI=1/C12H13FN2O4/c13-8-3-1-7(2-4-8)11(17)15-9(12(18)19)5-6-10(14)16/h1-4,9H,5-6H2,(H2,14,16)(H,15,17)(H,18,19)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7278 kcal/mol

Physical Properties
Molecular Weight: 267.236 g/mol	logS: -2.44453	SlogP: -1.0605	Reactive groups: 0

Topological Properties
Globularity: 0.135191	Sterimol/B1: 2.51959	Sterimol/B2: 4.2088	Sterimol/B3: 5.17754
Sterimol/B4: 6.01443	Sterimol/L: 13.3317

Surface and Volume Properties
Accessible surface: 473.392	Positive charged surface: 245.22	Negative charged surface: 228.172	Volume: 230.125
Hydrophobic surface: 249.723	Hydrophilic surface: 223.669

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01331583
ENAMINE-ZINC03252605