MMsINC Database Search


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MMsINC code: MMs00812659

Type: Neutral
Formula: C₁₄H₁₈F₃NO

SMILES:

FC(F)(F)c1ccc(cc1)CN1CC(CCC1)CO

InChI:

InChI=1/C14H18F3NO/c15-14(16,17)13-5-3-11(4-6-13)8-18-7-1-2-12(9-18)10-19/h3-6,12,19H,1-2,7-10H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4127 kcal/mol

Physical Properties
Molecular Weight: 273.298 g/mol	logS: -2.73905	SlogP: 3.4876	Reactive groups: 0

Topological Properties
Globularity: 0.0863055	Sterimol/B1: 2.35632	Sterimol/B2: 3.23878	Sterimol/B3: 3.92605
Sterimol/B4: 5.82278	Sterimol/L: 15.6251

Surface and Volume Properties
Accessible surface: 487.978	Positive charged surface: 298.125	Negative charged surface: 189.853	Volume: 249.25
Hydrophobic surface: 328.108	Hydrophilic surface: 159.87

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00812660
CHEMBRIDGE-ZINC04948209