MMsINC Database Search


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MMsINC code: MMs03006736

Type: Neutral
Formula: C₁₀H₁₀F₃NO

SMILES:

FC(F)(F)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C10H10F3NO/c1-2-7-5-3-4-6-8(7)14-9(15)10(11,12)13/h3-6H,2H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4091 kcal/mol

Physical Properties
Molecular Weight: 217.19 g/mol	logS: -3.34565	SlogP: 3.16967	Reactive groups: 0

Topological Properties
Globularity: 0.091981	Sterimol/B1: 2.16026	Sterimol/B2: 2.54098	Sterimol/B3: 3.45318
Sterimol/B4: 7.4867	Sterimol/L: 11.1789

Surface and Volume Properties
Accessible surface: 397.311	Positive charged surface: 172.555	Negative charged surface: 224.756	Volume: 181.875
Hydrophobic surface: 231.279	Hydrophilic surface: 166.032

Pharmacophoric Properties
Hydrogen bond donors: 1	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.