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PUBCHEM-ZINC06021069

MMsINC code: MMs03496293

Type: Neutral
Formula: C₉H₁₂FN

SMILES:

Fc1ccccc1CC(N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8485 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 153.2 g/mol	logS: -1.73346	SlogP: 1.71537	Reactive groups: 0

Topological Properties
Globularity: 0.0977781	Sterimol/B1: 2.71116	Sterimol/B2: 3.22568	Sterimol/B3: 3.45423
Sterimol/B4: 3.98995	Sterimol/L: 11.0928

Surface and Volume Properties
Accessible surface: 346.18	Positive charged surface: 216.79	Negative charged surface: 129.389	Volume: 158.5
Hydrophobic surface: 283.333	Hydrophilic surface: 62.847

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

MMs03496294
PUBCHEM-ZINC06021069