MMsINC Database Search


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MMsINC code: MMs02865808

Type: Ionized
Formula: C₇H₁₀FN₂O₄-

SMILES:

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

InChI:

InChI=1/C7H11FN2O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3H2,(H2,9,11)(H,10,12)(H,13,14)/p-1/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3801 kcal/mol

Physical Properties
Molecular Weight: 205.165 g/mol	logS: -0.70534	SlogP: -2.5439	Reactive groups: 1

Topological Properties
Globularity: 0.107415	Sterimol/B1: 2.69451	Sterimol/B2: 3.32752	Sterimol/B3: 4.30927
Sterimol/B4: 5.71809	Sterimol/L: 11.1865

Surface and Volume Properties
Accessible surface: 388.219	Positive charged surface: 219.538	Negative charged surface: 168.681	Volume: 171
Hydrophobic surface: 101.363	Hydrophilic surface: 286.856

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:

MMs02865807
PUBCHEM-ZINC02048484