MMsINC Database Search


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MMsINC code: MMs00914138

Type: Ionized
Formula: C₁₅H₁₁F₃NO₃-

SMILES:

Fc1c(Nc2ccccc2C)c(C(=O)[O-])c(F)c(F)c1OC

InChI:

InChI=1/C15H12F3NO3/c1-7-5-3-4-6-8(7)19-13-9(15(20)21)10(16)11(17)14(22-2)12(13)18/h3-6,19H,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4151 kcal/mol

Physical Properties
Molecular Weight: 310.251 g/mol	logS: -4.33084	SlogP: 2.52802	Reactive groups: 0

Topological Properties
Globularity: 0.169242	Sterimol/B1: 2.36662	Sterimol/B2: 5.17837	Sterimol/B3: 5.53262
Sterimol/B4: 6.38249	Sterimol/L: 13.0281

Surface and Volume Properties
Accessible surface: 479.519	Positive charged surface: 260.008	Negative charged surface: 219.512	Volume: 256.75
Hydrophobic surface: 393.476	Hydrophilic surface: 86.043

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:

MMs00914137
CHEMDIV-ZINC03651460