MMsINC Database Search


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MMsINC code: MMs02118979

Type: Ionized
Formula: C₁₂H₁₁F₃NO₃-

SMILES:

FC(F)(F)C(=O)NC(CC(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C12H12F3NO3/c1-7-2-4-8(5-3-7)9(6-10(17)18)16-11(19)12(13,14)15/h2-5,9H,6H2,1H3,(H,16,19)(H,17,18)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3589 kcal/mol

Physical Properties
Molecular Weight: 274.218 g/mol	logS: -3.22613	SlogP: 1.37002	Reactive groups: 0

Topological Properties
Globularity: 0.144069	Sterimol/B1: 3.19869	Sterimol/B2: 3.77746	Sterimol/B3: 3.78656
Sterimol/B4: 6.68178	Sterimol/L: 13.0259

Surface and Volume Properties
Accessible surface: 461.918	Positive charged surface: 185.585	Negative charged surface: 276.333	Volume: 226.5
Hydrophobic surface: 224.622	Hydrophilic surface: 237.296

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

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Parent related molecule:

MMs02118978
KEYORGANICS-ZINC04050712