MMsINC Database Search


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MMsINC code: MMs03517176

Type: Ionized
Formula: C₁₁H₇F₃NO₃-

SMILES:

FC(F)(F)c1cc(NC(=O)\C=C/C(=O)[O-])ccc1

InChI:

InChI=1/C11H8F3NO3/c12-11(13,14)7-2-1-3-8(6-7)15-9(16)4-5-10(17)18/h1-6H,(H,15,16)(H,17,18)/p-1/b5-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7099 kcal/mol

Physical Properties
Molecular Weight: 258.175 g/mol	logS: -3.40563	SlogP: 1.2615	Reactive groups: 0

Topological Properties
Globularity: 0.0172294	Sterimol/B1: 2.16355	Sterimol/B2: 2.54797	Sterimol/B3: 3.0898
Sterimol/B4: 6.21905	Sterimol/L: 13.148

Surface and Volume Properties
Accessible surface: 420.516	Positive charged surface: 146.176	Negative charged surface: 274.34	Volume: 200.625
Hydrophobic surface: 185.991	Hydrophilic surface: 234.525

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

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Parent related molecule:

MMs03517175
PUBCHEM-ZINC06057974