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MMsINC code: MMs02865810

Type: Ionized
Formula: C₇H₈FNO₅-2

SMILES:

FCC(=O)NC(CCC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C7H10FNO5/c8-3-5(10)9-4(7(13)14)1-2-6(11)12/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)/p-2/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4296 kcal/mol

Physical Properties
Molecular Weight: 205.141 g/mol	logS: -0.68307	SlogP: -3.2793	Reactive groups: 1

Topological Properties
Globularity: 0.14922	Sterimol/B1: 2.83934	Sterimol/B2: 3.51975	Sterimol/B3: 4.67286
Sterimol/B4: 5.01218	Sterimol/L: 10.6079

Surface and Volume Properties
Accessible surface: 375.177	Positive charged surface: 172.726	Negative charged surface: 202.451	Volume: 162.75
Hydrophobic surface: 100.3	Hydrophilic surface: 274.877

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02865809
PUBCHEM-ZINC02048485