MMsINC Database Search


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MMsINC code: MMs00002949

Type: Neutral
Formula: C₈H₁₁FN+

SMILES:

F[n+]1c(cc(cc1C)C)C

InChI:

InChI=1/C8H11FN/c1-6-4-7(2)10(9)8(3)5-6/h4-5H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8302 kcal/mol

Physical Properties
Molecular Weight: 140.181 g/mol	logS: -1.47444	SlogP: 1.63196	Reactive groups: 0

Topological Properties
Globularity: 0.0599864	Sterimol/B1: 2.51214	Sterimol/B2: 2.51543	Sterimol/B3: 4.69648
Sterimol/B4: 4.6989	Sterimol/L: 9.00557

Surface and Volume Properties
Accessible surface: 335.052	Positive charged surface: 233.749	Negative charged surface: 101.303	Volume: 145.875
Hydrophobic surface: 320.912	Hydrophilic surface: 14.14

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