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PUBCHEM-ZINC05996382

MMsINC code: MMs03480380

Type: Ionized
Formula: C₉H₁₃FN+

SMILES:

Fc1ccc(cc1)CC[NH2+]C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1392 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 154.208 g/mol	logS: -1.45744	SlogP: 0.56137	Reactive groups: 0

Topological Properties
Globularity: 0.0856441	Sterimol/B1: 2.08786	Sterimol/B2: 3.64782	Sterimol/B3: 3.64904
Sterimol/B4: 3.8562	Sterimol/L: 12.6824

Surface and Volume Properties
Accessible surface: 371.756	Positive charged surface: 263.674	Negative charged surface: 108.083	Volume: 164.5
Hydrophobic surface: 308.546	Hydrophilic surface: 63.21

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs03480379
PUBCHEM-ZINC05996382