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PUBCHEM-ZINC06487408

MMsINC code: MMs03762247

Type: Neutral
Formula: C₉H₁₂FN

SMILES:

FC(C(N)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6556 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 153.2 g/mol	logS: -1.7007	SlogP: 2.1399	Reactive groups: 0

Topological Properties
Globularity: 0.135429	Sterimol/B1: 3.33424	Sterimol/B2: 3.51975	Sterimol/B3: 3.64652
Sterimol/B4: 3.81604	Sterimol/L: 11.1026

Surface and Volume Properties
Accessible surface: 351.137	Positive charged surface: 212.877	Negative charged surface: 138.26	Volume: 160
Hydrophobic surface: 250.8	Hydrophilic surface: 100.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03762248
PUBCHEM-ZINC06487408