MMsINC Database Search


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MMsINC code: MMs00048255

Type: Neutral
Formula: C₉H₈F₂O₂

SMILES:

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

InChI:

InChI=1/C9H8F2O2/c1-6(12)7-2-4-8(5-3-7)13-9(10)11/h2-5,9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6887 kcal/mol

Physical Properties
Molecular Weight: 186.157 g/mol	logS: -1.8314	SlogP: 2.9105	Reactive groups: 0

Topological Properties
Globularity: 0.028859	Sterimol/B1: 2.21238	Sterimol/B2: 2.63795	Sterimol/B3: 2.63919
Sterimol/B4: 5.15807	Sterimol/L: 12.1069

Surface and Volume Properties
Accessible surface: 357.62	Positive charged surface: 174.357	Negative charged surface: 183.263	Volume: 158.625
Hydrophobic surface: 228.662	Hydrophilic surface: 128.958

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.