MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03068613

Type: Neutral
Formula: C₁₃H₁₄F₃NO₂

SMILES:

FC(F)(F)c1ccc(cc1)CN1CCCC1C(O)=O

InChI:

InChI=1/C13H14F3NO2/c14-13(15,16)10-5-3-9(4-6-10)8-17-7-1-2-11(17)12(18)19/h3-6,11H,1-2,7-8H2,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6672 kcal/mol

Physical Properties
Molecular Weight: 273.254 g/mol	logS: -2.8611	SlogP: 3.3323	Reactive groups: 0

Topological Properties
Globularity: 0.0780885	Sterimol/B1: 2.52887	Sterimol/B2: 3.37865	Sterimol/B3: 4.06999
Sterimol/B4: 5.13116	Sterimol/L: 13.5672

Surface and Volume Properties
Accessible surface: 463.261	Positive charged surface: 246.074	Negative charged surface: 217.187	Volume: 232.5
Hydrophobic surface: 267.7	Hydrophilic surface: 195.561

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.