MMsINC Database Search


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MMsINC code: MMs03496238

Type: Neutral
Formula: C₁₀H₁₁F₃O

SMILES:

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

InChI:

InChI=1/C10H11F3O/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7,14H,5H2,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9567 kcal/mol

Physical Properties
Molecular Weight: 204.191 g/mol	logS: -2.60113	SlogP: 2.94017	Reactive groups: 0

Topological Properties
Globularity: 0.0752898	Sterimol/B1: 2.71693	Sterimol/B2: 3.08377	Sterimol/B3: 3.6085
Sterimol/B4: 4.77576	Sterimol/L: 11.7414

Surface and Volume Properties
Accessible surface: 382.169	Positive charged surface: 180.31	Negative charged surface: 201.859	Volume: 177.5
Hydrophobic surface: 220.022	Hydrophilic surface: 162.147

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

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.