MMsINC Database Search


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MMsINC code: MMs00581456

Type: Neutral
Formula: C₁₀H₉F₃O₂

SMILES:

FC(F)(F)C1Oc2c(cccc2)C(O)C1

InChI:

InChI=1/C10H9F3O2/c11-10(12,13)9-5-7(14)6-3-1-2-4-8(6)15-9/h1-4,7,9,14H,5H2/t7-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4178 kcal/mol

Physical Properties
Molecular Weight: 218.174 g/mol	logS: -2.63988	SlogP: 2.9488	Reactive groups: 0

Topological Properties
Globularity: 0.0899749	Sterimol/B1: 2.98087	Sterimol/B2: 2.99431	Sterimol/B3: 3.95138
Sterimol/B4: 4.30609	Sterimol/L: 11.3339

Surface and Volume Properties
Accessible surface: 375.954	Positive charged surface: 174.832	Negative charged surface: 201.122	Volume: 176.125
Hydrophobic surface: 224.712	Hydrophilic surface: 151.242

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.