MMsINC Database Search


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MMsINC code: MMs02161527

Type: Neutral
Formula: C₈H₁₃F₃N₂O₃

SMILES:

FC(F)(F)C(=O)NC(CCCCN)C(O)=O

InChI:

InChI=1/C8H13F3N2O3/c9-8(10,11)7(16)13-5(6(14)15)3-1-2-4-12/h5H,1-4,12H2,(H,13,16)(H,14,15)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1107 kcal/mol

Physical Properties
Molecular Weight: 242.197 g/mol	logS: -1.13861	SlogP: 0.667	Reactive groups: 0

Topological Properties
Globularity: 0.0704824	Sterimol/B1: 2.97122	Sterimol/B2: 3.14598	Sterimol/B3: 4.78548
Sterimol/B4: 5.25318	Sterimol/L: 12.5445

Surface and Volume Properties
Accessible surface: 435.66	Positive charged surface: 241.536	Negative charged surface: 194.124	Volume: 197.375
Hydrophobic surface: 134.771	Hydrophilic surface: 300.889

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.