MMsINC Database Search


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MMsINC code: MMs01669464

Type: Neutral
Formula: C₁₃H₁₃F₃N₂O₂

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)NCC(=O)NC1CC1

InChI:

InChI=1/C13H13F3N2O2/c14-13(15,16)9-3-1-8(2-4-9)12(20)17-7-11(19)18-10-5-6-10/h1-4,10H,5-7H2,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.504 kcal/mol

Physical Properties
Molecular Weight: 286.253 g/mol	logS: -3.31251	SlogP: 2.0253	Reactive groups: 0

Topological Properties
Globularity: 0.018256	Sterimol/B1: 2.74181	Sterimol/B2: 2.74283	Sterimol/B3: 2.92372
Sterimol/B4: 5.31902	Sterimol/L: 16.8144

Surface and Volume Properties
Accessible surface: 509.609	Positive charged surface: 250.959	Negative charged surface: 258.65	Volume: 244
Hydrophobic surface: 266.1	Hydrophilic surface: 243.509

Pharmacophoric Properties
Hydrogen bond donors: 2	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.