MMsINC Database Search


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MMsINC code: MMs02616796

Type: Neutral
Formula: C₁₁H₁₂F₃NO₂

SMILES:

FC(F)(F)c1ccc(cc1)CC(N)CC(O)=O

InChI:

InChI=1/C11H12F3NO2/c12-11(13,14)8-3-1-7(2-4-8)5-9(15)6-10(16)17/h1-4,9H,5-6,15H2,(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.986 kcal/mol

Physical Properties
Molecular Weight: 247.216 g/mol	logS: -2.04558	SlogP: 2.36137	Reactive groups: 0

Topological Properties
Globularity: 0.0863026	Sterimol/B1: 2.45429	Sterimol/B2: 2.73755	Sterimol/B3: 4.23395
Sterimol/B4: 4.81118	Sterimol/L: 14.3122

Surface and Volume Properties
Accessible surface: 431.644	Positive charged surface: 208.334	Negative charged surface: 223.31	Volume: 208.25
Hydrophobic surface: 194.781	Hydrophilic surface: 236.863

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.