MMsINC Database Search


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MMsINC code: MMs02352152

Type: Neutral
Formula: C₁₃H₁₄F₃NO

SMILES:

FC(F)(F)C(C(=O)N1CCCC1)c1ccccc1

InChI:

InChI=1/C13H14F3NO/c14-13(15,16)11(10-6-2-1-3-7-10)12(18)17-8-4-5-9-17/h1-3,6-7,11H,4-5,8-9H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8844 kcal/mol

Physical Properties
Molecular Weight: 257.255 g/mol	logS: -2.99642	SlogP: 3.3748	Reactive groups: 1

Topological Properties
Globularity: 0.223672	Sterimol/B1: 2.46818	Sterimol/B2: 3.24498	Sterimol/B3: 4.02672
Sterimol/B4: 6.71654	Sterimol/L: 11.8127

Surface and Volume Properties
Accessible surface: 444.478	Positive charged surface: 248.811	Negative charged surface: 195.666	Volume: 229.375
Hydrophobic surface: 334.047	Hydrophilic surface: 110.431

Pharmacophoric Properties
Hydrogen bond donors: 0	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.