MMsINC Database Search


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MMsINC code: MMs00287812

Type: Ionized
Formula: C₉H₁₂F₂NO+

SMILES:

FC(F)Oc1ccccc1C([NH3+])C

InChI:

InChI=1/C9H11F2NO/c1-6(12)7-4-2-3-5-8(7)13-9(10)11/h2-6,9H,12H2,1H3/p+1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9615 kcal/mol

Physical Properties
Molecular Weight: 188.197 g/mol	logS: -1.48687	SlogP: 2.1063	Reactive groups: 0

Topological Properties
Globularity: 0.114581	Sterimol/B1: 2.38193	Sterimol/B2: 3.61897	Sterimol/B3: 4.67604
Sterimol/B4: 5.14208	Sterimol/L: 9.72755

Surface and Volume Properties
Accessible surface: 369.191	Positive charged surface: 230.831	Negative charged surface: 138.361	Volume: 174.125
Hydrophobic surface: 219.909	Hydrophilic surface: 149.282

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00287811
ASINEX-ZINC03184549