MMsINC Database Search


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MMsINC code: MMs03046234

Type: Ionized
Formula: C₁₅H₁₄F₂NO+

SMILES:

Fc1cc(F)ccc1C1[NH2+]CCc2c1ccc(O)c2

InChI:

InChI=1/C15H13F2NO/c16-10-1-3-13(14(17)8-10)15-12-4-2-11(19)7-9(12)5-6-18-15/h1-4,7-8,15,18-19H,5-6H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7251 kcal/mol

Physical Properties
Molecular Weight: 262.279 g/mol	logS: -3.28077	SlogP: 1.97477	Reactive groups: 0

Topological Properties
Globularity: 0.153991	Sterimol/B1: 2.52397	Sterimol/B2: 3.11339	Sterimol/B3: 4.56573
Sterimol/B4: 7.49637	Sterimol/L: 12.833

Surface and Volume Properties
Accessible surface: 456.042	Positive charged surface: 274.607	Negative charged surface: 181.436	Volume: 240.375
Hydrophobic surface: 372.26	Hydrophilic surface: 83.782

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03046233
PUBCHEM-ZINC03696189