MMsINC Database Search


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MMsINC code: MMs00054441

Type: Ionized
Formula: C₁₄H₁₆F₂NO₄-

SMILES:

Fc1cc(cc(F)c1)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)6-8-4-9(15)7-10(16)5-8/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1784 kcal/mol

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

Topological Properties
Globularity: 0.178851	Sterimol/B1: 2.18856	Sterimol/B2: 5.19725	Sterimol/B3: 5.73745
Sterimol/B4: 5.80214	Sterimol/L: 11.5545

Surface and Volume Properties
Accessible surface: 496.239	Positive charged surface: 269.357	Negative charged surface: 226.883	Volume: 266.5
Hydrophobic surface: 338.475	Hydrophilic surface: 157.764

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:

MMs00054440
APOLLO-ZINC02569502