MMsINC Database Search


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MMsINC code: MMs00052815

Type: Ionized
Formula: C₁₄H₈F₃O₃-

SMILES:

FC(F)(F)c1ccccc1-c1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C14H9F3O3/c15-14(16,17)11-4-2-1-3-9(11)8-5-6-12(18)10(7-8)13(19)20/h1-7,18H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6925 kcal/mol

Physical Properties
Molecular Weight: 281.209 g/mol	logS: -4.73571	SlogP: 2.753	Reactive groups: 0

Topological Properties
Globularity: 0.144159	Sterimol/B1: 2.41836	Sterimol/B2: 2.89121	Sterimol/B3: 4.54523
Sterimol/B4: 6.08952	Sterimol/L: 13.0586

Surface and Volume Properties
Accessible surface: 434.98	Positive charged surface: 171.639	Negative charged surface: 262.231	Volume: 224.75
Hydrophobic surface: 239.127	Hydrophilic surface: 195.853

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

search links for this molecule:

Parent related molecule:

MMs00052814
APOLLO-ZINC02525749