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PUBCHEM-ZINC06487408

MMsINC code: MMs03762248

Type: Ionized
Formula: C₉H₁₃FN+

SMILES:

FC(C([NH3+])C)c1ccccc1

InChI:

InChI=1/C9H12FN/c1-7(11)9(10)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3/p+1/t7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6115 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 154.208 g/mol	logS: -1.67631	SlogP: 1.4231	Reactive groups: 0

Topological Properties
Globularity: 0.147395	Sterimol/B1: 2.9844	Sterimol/B2: 3.40848	Sterimol/B3: 3.47273
Sterimol/B4: 3.80039	Sterimol/L: 11.2064

Surface and Volume Properties
Accessible surface: 353.341	Positive charged surface: 230.327	Negative charged surface: 123.014	Volume: 163.125
Hydrophobic surface: 254.215	Hydrophilic surface: 99.126

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs03762247
PUBCHEM-ZINC06487408