MMsINC Database Search


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MMsINC code: MMs02141021

Type: Ionized
Formula: C₁₆H₁₁F₃NO₄-

SMILES:

FC(F)(F)Oc1ccccc1CNC(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H12F3NO4/c17-16(18,19)24-13-8-4-1-5-10(13)9-20-14(21)11-6-2-3-7-12(11)15(22)23/h1-8H,9H2,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9268 kcal/mol

Physical Properties
Molecular Weight: 338.261 g/mol	logS: -4.71809	SlogP: 2.565	Reactive groups: 0

Topological Properties
Globularity: 0.0958429	Sterimol/B1: 2.48242	Sterimol/B2: 2.48608	Sterimol/B3: 5.06052
Sterimol/B4: 7.1653	Sterimol/L: 14.6171

Surface and Volume Properties
Accessible surface: 539.588	Positive charged surface: 222.584	Negative charged surface: 317.004	Volume: 276.875
Hydrophobic surface: 315.168	Hydrophilic surface: 224.42

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

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:

MMs02141020
MAYBRIDGE-ZINC00147743