MMsINC Database Search


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MMsINC code: MMs02989691

Type: Ionized
Formula: C₁₀H₉F₃NO₃-

SMILES:

FC(F)(F)C(O)(C(N)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C10H10F3NO3/c11-10(12,13)9(17,7(14)8(15)16)6-4-2-1-3-5-6/h1-5,7,17H,14H2,(H,15,16)/p-1/t7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2293 kcal/mol

Physical Properties
Molecular Weight: 248.18 g/mol	logS: -2.18654	SlogP: 0.2451	Reactive groups: 0

Topological Properties
Globularity: 0.252613	Sterimol/B1: 3.57471	Sterimol/B2: 3.61619	Sterimol/B3: 3.84025
Sterimol/B4: 4.37821	Sterimol/L: 11.7296

Surface and Volume Properties
Accessible surface: 382.666	Positive charged surface: 152.138	Negative charged surface: 230.528	Volume: 192.25
Hydrophobic surface: 172.661	Hydrophilic surface: 210.005

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02989690
PUBCHEM-ZINC03074213