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PUBCHEM-ZINC06021020

MMsINC code: MMs03496239

Type: Neutral
Formula: C₉H₁₂FN

SMILES:

Fc1cc(ccc1)CC(N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.332 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: 0.111298	Sterimol/B1: 2.87181	Sterimol/B2: 3.13424	Sterimol/B3: 3.48094
Sterimol/B4: 4.06099	Sterimol/L: 11.0982

Surface and Volume Properties
Accessible surface: 349.432	Positive charged surface: 212.288	Negative charged surface: 137.144	Volume: 160.125
Hydrophobic surface: 281.955	Hydrophilic surface: 67.477

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

MMs03496240
PUBCHEM-ZINC06021020