MMsINC Database Search


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MMsINC code: MMs02875322

Type: Neutral
Formula: C₁₆H₁₁F₃O₃

SMILES:

FC(F)(F)c1cc(ccc1)-c1ccccc1CC(=O)C(O)=O

InChI:

InChI=1/C16H11F3O3/c17-16(18,19)12-6-3-5-10(8-12)13-7-2-1-4-11(13)9-14(20)15(21)22/h1-8H,9H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1427 kcal/mol

Physical Properties
Molecular Weight: 308.255 g/mol	logS: -5.23003	SlogP: 3.88007	Reactive groups: 0

Topological Properties
Globularity: 0.230367	Sterimol/B1: 3.52848	Sterimol/B2: 3.58454	Sterimol/B3: 4.64986
Sterimol/B4: 7.70421	Sterimol/L: 12.749

Surface and Volume Properties
Accessible surface: 492.62	Positive charged surface: 212.874	Negative charged surface: 278.356	Volume: 258
Hydrophobic surface: 268.174	Hydrophilic surface: 224.446

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02875323
PUBCHEM-ZINC02136241