MMsINC Database Search


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

PUBCHEM-ZINC03705318

MMsINC code: MMs03051150

Type: Ionized
Formula: C₈H₁₀F₂N+

SMILES:

Fc1ccc(F)cc1C([NH3+])C

InChI:

InChI=1/C8H9F2N/c1-5(11)7-4-6(9)2-3-8(7)10/h2-5H,11H2,1H3/p+1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.806 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 158.171 g/mol	logS: -1.94258	SlogP: 1.3632	Reactive groups: 0

Topological Properties
Globularity: 0.074288	Sterimol/B1: 2.69229	Sterimol/B2: 2.69624	Sterimol/B3: 3.01743
Sterimol/B4: 5.01937	Sterimol/L: 10.2304

Surface and Volume Properties
Accessible surface: 332.198	Positive charged surface: 200.606	Negative charged surface: 131.592	Volume: 148.375
Hydrophobic surface: 256.596	Hydrophilic surface: 75.602

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

search links for this molecule:

Parent related molecule:

MMs03051149
PUBCHEM-ZINC03705318