MMsINC Database Search


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MMsINC code: MMs02120902

Type: Ionized
Formula: C₁₅H₁₁F₃NO₃-

SMILES:

FC(F)(F)C(=O)NC(CC(=O)[O-])c1c2c(ccc1)cccc2

InChI:

InChI=1/C15H12F3NO3/c16-15(17,18)14(22)19-12(8-13(20)21)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12H,8H2,(H,19,22)(H,20,21)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0822 kcal/mol

Physical Properties
Molecular Weight: 310.251 g/mol	logS: -4.63009	SlogP: 2.2148	Reactive groups: 0

Topological Properties
Globularity: 0.172869	Sterimol/B1: 3.00633	Sterimol/B2: 4.53513	Sterimol/B3: 4.9696
Sterimol/B4: 5.3756	Sterimol/L: 12.9539

Surface and Volume Properties
Accessible surface: 486.053	Positive charged surface: 182.099	Negative charged surface: 295.321	Volume: 254.875
Hydrophobic surface: 267.865	Hydrophilic surface: 218.188

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:

MMs02120901
KEYORGANICS-ZINC04072846