MMsINC Database Search


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MMsINC code: MMs03187189

Type: Neutral
Formula: C₉H₇F₃O₂

SMILES:

FC(F)(F)C(Oc1ccc(cc1)C)=O

InChI:

InChI=1/C9H7F3O2/c1-6-2-4-7(5-3-6)14-8(13)9(10,11)12/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4325 kcal/mol

Physical Properties
Molecular Weight: 204.147 g/mol	logS: -3.28795	SlogP: 2.88262	Reactive groups: 0

Topological Properties
Globularity: 0.0433638	Sterimol/B1: 2.76644	Sterimol/B2: 2.89702	Sterimol/B3: 3.44345
Sterimol/B4: 4.01308	Sterimol/L: 11.986

Surface and Volume Properties
Accessible surface: 375.903	Positive charged surface: 149.324	Negative charged surface: 226.579	Volume: 162
Hydrophobic surface: 223.33	Hydrophilic surface: 152.573

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.