MMsINC Database Search


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MMsINC code: MMs00501780

Type: Ionized
Formula: C₁₄H₁₅F₃NO₃-

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)NC(C(CC)C)C(=O)[O-]

InChI:

InChI=1/C14H16F3NO3/c1-3-8(2)11(13(20)21)18-12(19)9-4-6-10(7-5-9)14(15,16)17/h4-8,11H,3H2,1-2H3,(H,18,19)(H,20,21)/p-1/t8-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2706 kcal/mol

Physical Properties
Molecular Weight: 302.272 g/mol	logS: -4.08982	SlogP: 1.9113	Reactive groups: 0

Topological Properties
Globularity: 0.126162	Sterimol/B1: 2.55647	Sterimol/B2: 2.96208	Sterimol/B3: 4.43902
Sterimol/B4: 7.18435	Sterimol/L: 14.4644

Surface and Volume Properties
Accessible surface: 503.749	Positive charged surface: 221.999	Negative charged surface: 281.749	Volume: 261.25
Hydrophobic surface: 256.608	Hydrophilic surface: 247.141

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

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:

MMs00501779
CHEMBLOCK-ZINC00141600