MMsINC Database Search


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MMsINC code: MMs00056499

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0641 kcal/mol

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

Topological Properties
Globularity: 0.0629569	Sterimol/B1: 2.37809	Sterimol/B2: 3.55832	Sterimol/B3: 3.99391
Sterimol/B4: 4.05929	Sterimol/L: 14.7739

Surface and Volume Properties
Accessible surface: 448.016	Positive charged surface: 225.85	Negative charged surface: 222.165	Volume: 207.625
Hydrophobic surface: 296.346	Hydrophilic surface: 151.67

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

search links for this molecule:

Parent related molecule:

MMs00056498
APOLLO-ZINC03884236