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ENAMINE-ZINC05952974

MMsINC code: MMs01648530

Type: Ionized
Formula: C₁₅H₁₄F₃N₂O₆-

SMILES:

FC(F)(F)C1(O)NC(=O)NC(C1C(OCC)=O)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H15F3N2O6/c1-2-26-12(23)9-10(7-3-5-8(6-4-7)11(21)22)19-13(24)20-14(9,25)15(16,17)18/h3-6,9-10,25H,2H2,1H3,(H,21,22)(H2,19,20,24)/p-1/t9-,10+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.99051 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 375.279 g/mol	logS: -3.17919	SlogP: 0.3496	Reactive groups: 0

Topological Properties
Globularity: 0.16837	Sterimol/B1: 2.48568	Sterimol/B2: 3.08857	Sterimol/B3: 4.49654
Sterimol/B4: 10.2596	Sterimol/L: 14.3175

Surface and Volume Properties
Accessible surface: 543.415	Positive charged surface: 264.968	Negative charged surface: 278.447	Volume: 295.625
Hydrophobic surface: 218.169	Hydrophilic surface: 325.246

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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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Parent related molecule:

MMs01648529
ENAMINE-ZINC05952974