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MMsINC code: MMs01331581

Type: Neutral
Formula: C₁₂H₁₃FN₂O₄

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)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.669 kcal/mol

Physical Properties
Molecular Weight: 268.244 g/mol	logS: -2.18408	SlogP: 0.2742	Reactive groups: 0

Topological Properties
Globularity: 0.0942503	Sterimol/B1: 2.31174	Sterimol/B2: 4.44723	Sterimol/B3: 5.21849
Sterimol/B4: 5.2493	Sterimol/L: 13.5073

Surface and Volume Properties
Accessible surface: 478.062	Positive charged surface: 266.223	Negative charged surface: 211.839	Volume: 229.375
Hydrophobic surface: 253.389	Hydrophilic surface: 224.673

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01331582
ENAMINE-ZINC03252604