MMsINC Database Search


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MMsINC code: MMs00054846

Type: Ionized
Formula: C₁₄H₈F₃O₂-

SMILES:

FC(F)(F)c1ccccc1-c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H9F3O2/c15-14(16,17)12-4-2-1-3-11(12)9-5-7-10(8-6-9)13(18)19/h1-8H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4347 kcal/mol

Physical Properties
Molecular Weight: 265.21 g/mol	logS: -5.09766	SlogP: 3.0474	Reactive groups: 0

Topological Properties
Globularity: 0.114858	Sterimol/B1: 2.46694	Sterimol/B2: 3.06037	Sterimol/B3: 3.77857
Sterimol/B4: 6.29164	Sterimol/L: 13.5991

Surface and Volume Properties
Accessible surface: 436.8	Positive charged surface: 168.716	Negative charged surface: 266.805	Volume: 220.75
Hydrophobic surface: 264.305	Hydrophilic surface: 172.495

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

MMs00054845
APOLLO-ZINC02574071