MMsINC Database Search


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MMsINC code: MMs01974281

Type: Ionized
Formula: C₁₁H₁₀F₂NO₄-

SMILES:

FC(F)Oc1ccccc1C(=O)NCCC(=O)[O-]

InChI:

InChI=1/C11H11F2NO4/c12-11(13)18-8-4-2-1-3-7(8)10(17)14-6-5-9(15)16/h1-4,11H,5-6H2,(H,14,17)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0067 kcal/mol

Physical Properties
Molecular Weight: 258.2 g/mol	logS: -1.80347	SlogP: 0.5777	Reactive groups: 0

Topological Properties
Globularity: 0.0312186	Sterimol/B1: 2.56596	Sterimol/B2: 2.86343	Sterimol/B3: 2.89562
Sterimol/B4: 7.40032	Sterimol/L: 13.7334

Surface and Volume Properties
Accessible surface: 454.643	Positive charged surface: 232.465	Negative charged surface: 222.178	Volume: 213.625
Hydrophobic surface: 231.311	Hydrophilic surface: 223.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01974280
IFLAB-ZINC00119259