MMsINC Database Search


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MMsINC code: MMs03186963

Type: Ionized
Formula: C₁₀H₇F₃NO₃-

SMILES:

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

InChI:

InChI=1/C10H8F3NO3/c11-10(12,13)9(17)14-7(8(15)16)6-4-2-1-3-5-6/h1-5,7H,(H,14,17)(H,15,16)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.702 kcal/mol

Physical Properties
Molecular Weight: 246.164 g/mol	logS: -2.87029	SlogP: 0.6715	Reactive groups: 0

Topological Properties
Globularity: 0.253976	Sterimol/B1: 3.09492	Sterimol/B2: 3.50216	Sterimol/B3: 4.19292
Sterimol/B4: 6.11466	Sterimol/L: 11.5838

Surface and Volume Properties
Accessible surface: 407.676	Positive charged surface: 140.06	Negative charged surface: 267.616	Volume: 191.25
Hydrophobic surface: 180.376	Hydrophilic surface: 227.3

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:

MMs03186962
PUBCHEM-ZINC04975980