MMsINC Database Search


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MMsINC code: MMs03381272

Type: Ionized
Formula: C₁₆H₁₈F₂NO₂+

SMILES:

Fc1cc(cc(F)c1)C[NH2+]CC(O)COc1ccccc1

InChI:

InChI=1/C16H17F2NO2/c17-13-6-12(7-14(18)8-13)9-19-10-15(20)11-21-16-4-2-1-3-5-16/h1-8,15,19-20H,9-11H2/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2059 kcal/mol

Physical Properties
Molecular Weight: 294.321 g/mol	logS: -3.33313	SlogP: 1.7345	Reactive groups: 0

Topological Properties
Globularity: 0.043981	Sterimol/B1: 3.32162	Sterimol/B2: 3.45624	Sterimol/B3: 3.6928
Sterimol/B4: 3.99276	Sterimol/L: 18.4128

Surface and Volume Properties
Accessible surface: 553.389	Positive charged surface: 333.886	Negative charged surface: 219.503	Volume: 278.5
Hydrophobic surface: 490.209	Hydrophilic surface: 63.18

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03381271
PUBCHEM-ZINC05769588