MMsINC Database Search


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MMsINC code: MMs01535002

Type: Neutral
Formula: C₁₀H₁₅FN+

SMILES:

Fc1ccc(cc1)C([NH3+])C(C)C

InChI:

InChI=1/C10H14FN/c1-7(2)10(12)8-3-5-9(11)6-4-8/h3-7,10H,12H2,1-2H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1757 kcal/mol

Physical Properties
Molecular Weight: 168.235 g/mol	logS: -2.05114	SlogP: 1.8602	Reactive groups: 0

Topological Properties
Globularity: 0.221562	Sterimol/B1: 2.13485	Sterimol/B2: 3.7595	Sterimol/B3: 3.82093
Sterimol/B4: 5.77617	Sterimol/L: 11.5949

Surface and Volume Properties
Accessible surface: 379.281	Positive charged surface: 250.391	Negative charged surface: 128.89	Volume: 180
Hydrophobic surface: 287.531	Hydrophilic surface: 91.75

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

MMs01535003
ENAMINE-ZINC04207408