MMsINC Database Search


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MMsINC code: MMs02649210

Type: Ionized
Formula: C₁₂H₁₈F₂NO+

SMILES:

Fc1cc(ccc1F)C[NH+](CCC)CCO

InChI:

InChI=1/C12H17F2NO/c1-2-5-15(6-7-16)9-10-3-4-11(13)12(14)8-10/h3-4,8,16H,2,5-7,9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2504 kcal/mol

Physical Properties
Molecular Weight: 230.278 g/mol	logS: -2.14834	SlogP: 1.0184	Reactive groups: 0

Topological Properties
Globularity: 0.191657	Sterimol/B1: 2.49493	Sterimol/B2: 3.77495	Sterimol/B3: 4.03232
Sterimol/B4: 5.73425	Sterimol/L: 13.2306

Surface and Volume Properties
Accessible surface: 444.135	Positive charged surface: 301.85	Negative charged surface: 142.284	Volume: 224.875
Hydrophobic surface: 371.135	Hydrophilic surface: 73

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:

MMs02649209
PUBCHEM-ZINC00277652