MMsINC Database Search


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MMsINC code: MMs00020644

Type: Neutral
Formula: C₉H₇F₃O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6653 kcal/mol

Physical Properties
Molecular Weight: 204.147 g/mol	logS: -2.88648	SlogP: 3.2077	Reactive groups: 0

Topological Properties
Globularity: 0.0282733	Sterimol/B1: 2.2167	Sterimol/B2: 2.63731	Sterimol/B3: 2.63901
Sterimol/B4: 5.15152	Sterimol/L: 12.3002

Surface and Volume Properties
Accessible surface: 362.482	Positive charged surface: 141.177	Negative charged surface: 221.305	Volume: 163.625
Hydrophobic surface: 201.972	Hydrophilic surface: 160.51

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