MMsINC Database Search


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MMsINC code: MMs00050118

Type: Ionized
Formula: C₁₉H₂₁F₃NO₂+

SMILES:

FC(F)(F)c1cc(ccc1)CC([NH2+]CCOC(=O)c1ccccc1)C

InChI:

InChI=1/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9198 kcal/mol

Physical Properties
Molecular Weight: 352.376 g/mol	logS: -4.72229	SlogP: 3.36827	Reactive groups: 0

Topological Properties
Globularity: 0.148181	Sterimol/B1: 3.9885	Sterimol/B2: 4.00345	Sterimol/B3: 4.28017
Sterimol/B4: 8.15945	Sterimol/L: 14.4574

Surface and Volume Properties
Accessible surface: 563.94	Positive charged surface: 311.809	Negative charged surface: 252.13	Volume: 332
Hydrophobic surface: 394.896	Hydrophilic surface: 169.044

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:

MMs00050117
APOLLO-ZINC02015040