MMsINC Database Search


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MMsINC code: MMs00043225

Type: Ionized
Formula: C₁₂H₁₂F₂NO₄-

SMILES:

FC(F)Oc1ccc(cc1)CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C12H13F2NO4/c1-7(16)15-10(11(17)18)6-8-2-4-9(5-3-8)19-12(13)14/h2-5,10,12H,6H2,1H3,(H,15,16)(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4522 kcal/mol

Physical Properties
Molecular Weight: 272.227 g/mol	logS: -1.99038	SlogP: 0.50497	Reactive groups: 0

Topological Properties
Globularity: 0.046585	Sterimol/B1: 2.78004	Sterimol/B2: 3.12191	Sterimol/B3: 3.24795
Sterimol/B4: 5.80123	Sterimol/L: 14.7372

Surface and Volume Properties
Accessible surface: 462.472	Positive charged surface: 232.634	Negative charged surface: 229.838	Volume: 230.875
Hydrophobic surface: 263.022	Hydrophilic surface: 199.45

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00043224
APOLLO-ZINC00128270