MMsINC Database Search


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MMsINC code: MMs01207757

Type: Ionized
Formula: C₁₈H₁₃F₃NO₂-

SMILES:

FC(F)(F)c1ccc(cc1)C(CC(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H14F3NO2/c19-18(20,21)12-7-5-11(6-8-12)14(9-17(23)24)15-10-22-16-4-2-1-3-13(15)16/h1-8,10,14,22H,9H2,(H,23,24)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3 kcal/mol

Physical Properties
Molecular Weight: 332.301 g/mol	logS: -4.54703	SlogP: 3.7701	Reactive groups: 0

Topological Properties
Globularity: 0.207791	Sterimol/B1: 2.62667	Sterimol/B2: 3.91662	Sterimol/B3: 5.88444
Sterimol/B4: 7.04087	Sterimol/L: 14.061

Surface and Volume Properties
Accessible surface: 529.023	Positive charged surface: 216.839	Negative charged surface: 309.018	Volume: 288.125
Hydrophobic surface: 299.831	Hydrophilic surface: 229.192

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs01207756
COMGENEX-ZINC06775576