MMsINC Database Search


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MMsINC code: MMs00056497

Type: Ionized
Formula: C₁₁H₁₄F₃NO

SMILES:

FC(F)(F)C([O-])C[NH2+]CCc1ccccc1

InChI:

InChI=1/C11H13F3NO/c12-11(13,14)10(16)8-15-7-6-9-4-2-1-3-5-9/h1-5,10,15H,6-8H2/q-1/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0642 kcal/mol

Physical Properties
Molecular Weight: 233.233 g/mol	logS: -2.11443	SlogP: 1.57377	Reactive groups: 0

Topological Properties
Globularity: 0.0629498	Sterimol/B1: 2.37981	Sterimol/B2: 3.557	Sterimol/B3: 3.99389
Sterimol/B4: 4.0616	Sterimol/L: 14.7709

Surface and Volume Properties
Accessible surface: 444.393	Positive charged surface: 224.94	Negative charged surface: 219.453	Volume: 207.5
Hydrophobic surface: 290.522	Hydrophilic surface: 153.871

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	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:

MMs00056496
APOLLO-ZINC03884235