MMsINC Database Search


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MMsINC code: MMs01685462

Type: Neutral
Formula: C₁₃H₁₄F₃NO₂

SMILES:

FC(F)(F)Oc1ccc(cc1)C(=O)NC1CCCC1

InChI:

InChI=1/C13H14F3NO2/c14-13(15,16)19-11-7-5-9(6-8-11)12(18)17-10-3-1-2-4-10/h5-8,10H,1-4H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8137 kcal/mol

Physical Properties
Molecular Weight: 273.254 g/mol	logS: -3.67626	SlogP: 3.6775	Reactive groups: 0

Topological Properties
Globularity: 0.0576192	Sterimol/B1: 2.51336	Sterimol/B2: 3.48545	Sterimol/B3: 3.50601
Sterimol/B4: 5.67342	Sterimol/L: 15.2773

Surface and Volume Properties
Accessible surface: 475.884	Positive charged surface: 245.55	Negative charged surface: 230.334	Volume: 234.625
Hydrophobic surface: 324.998	Hydrophilic surface: 150.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.