MMsINC Database Search


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MMsINC code: MMs00054850

Type: Ionized
Formula: C₁₄H₈F₃O₂-

SMILES:

FC(F)(F)c1cc(ccc1)-c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H9F3O2/c15-14(16,17)12-3-1-2-11(8-12)9-4-6-10(7-5-9)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)=60.1334 kcal/mol

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

Topological Properties
Globularity: 0.0492996	Sterimol/B1: 2.2012	Sterimol/B2: 2.45729	Sterimol/B3: 3.82713
Sterimol/B4: 5.95793	Sterimol/L: 14.3527

Surface and Volume Properties
Accessible surface: 450.873	Positive charged surface: 153.234	Negative charged surface: 292.408	Volume: 222.375
Hydrophobic surface: 261.072	Hydrophilic surface: 189.801

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

search links for this molecule:

Parent related molecule:

MMs00054849
APOLLO-ZINC02574073