MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02649521

Type: Ionized
Formula: C₁₂H₁₉FNO+

SMILES:

Fc1ccccc1C[NH+](CCC)CCO

InChI:

InChI=1/C12H18FNO/c1-2-7-14(8-9-15)10-11-5-3-4-6-12(11)13/h3-6,15H,2,7-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7986 kcal/mol

Physical Properties
Molecular Weight: 212.288 g/mol	logS: -1.85336	SlogP: 0.8793	Reactive groups: 0

Topological Properties
Globularity: 0.19425	Sterimol/B1: 2.52302	Sterimol/B2: 3.78794	Sterimol/B3: 3.99283
Sterimol/B4: 5.79922	Sterimol/L: 12.8859

Surface and Volume Properties
Accessible surface: 438.31	Positive charged surface: 319.71	Negative charged surface: 118.6	Volume: 225.125
Hydrophobic surface: 365.924	Hydrophilic surface: 72.386

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02649520
PUBCHEM-ZINC00278864