MMsINC Database Search


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MMsINC code: MMs00054325

Type: Ionized
Formula: C₁₄H₁₆F₂NO₄-

SMILES:

Fc1cc(ccc1F)CC(NC(OC(C)(C)C)=O)C(=O)[O-]

InChI:

InChI=1/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7793 kcal/mol

Physical Properties
Molecular Weight: 300.281 g/mol	logS: -3.49718	SlogP: 1.15047	Reactive groups: 0

Topological Properties
Globularity: 0.174343	Sterimol/B1: 3.3641	Sterimol/B2: 3.99371	Sterimol/B3: 4.40061
Sterimol/B4: 7.39619	Sterimol/L: 11.5915

Surface and Volume Properties
Accessible surface: 497.5	Positive charged surface: 270.175	Negative charged surface: 227.324	Volume: 265.875
Hydrophobic surface: 339.756	Hydrophilic surface: 157.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00054324
APOLLO-ZINC02567672