MMsINC Database Search


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MMsINC code: MMs00004182

Type: Neutral
Formula: C₉H₇F₃O₂

SMILES:

FC(F)(F)c1cc(ccc1)CC(O)=O

InChI:

InChI=1/C9H7F3O2/c10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9369 kcal/mol

Physical Properties
Molecular Weight: 204.147 g/mol	logS: -2.4723	SlogP: 2.64397	Reactive groups: 0

Topological Properties
Globularity: 0.102227	Sterimol/B1: 2.52253	Sterimol/B2: 3.06052	Sterimol/B3: 3.14545
Sterimol/B4: 5.86956	Sterimol/L: 11.3316

Surface and Volume Properties
Accessible surface: 364.805	Positive charged surface: 156.791	Negative charged surface: 208.014	Volume: 161.375
Hydrophobic surface: 167.257	Hydrophilic surface: 197.548

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00004183
ACROSORGANICS-ZINC00119824