MMsINC Database Search


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MMsINC code: MMs03057106

Type: Ionized
Formula: C₁₆H₁₅F₃NO+

SMILES:

FC(F)(F)c1ccc(cc1)C1[NH2+]CCc2c1ccc(O)c2

InChI:

InChI=1/C16H14F3NO/c17-16(18,19)12-3-1-10(2-4-12)15-14-6-5-13(21)9-11(14)7-8-20-15/h1-6,9,15,20-21H,7-8H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4639 kcal/mol

Physical Properties
Molecular Weight: 294.296 g/mol	logS: -3.74736	SlogP: 3.02687	Reactive groups: 0

Topological Properties
Globularity: 0.11964	Sterimol/B1: 2.46904	Sterimol/B2: 4.53693	Sterimol/B3: 4.96906
Sterimol/B4: 5.7073	Sterimol/L: 13.5462

Surface and Volume Properties
Accessible surface: 489.581	Positive charged surface: 266.43	Negative charged surface: 223.152	Volume: 260.25
Hydrophobic surface: 304.501	Hydrophilic surface: 185.08

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

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Parent related molecule:

MMs03057105
PUBCHEM-ZINC03723057