MMsINC Database Search


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MMsINC code: MMs00482163

Type: Neutral
Formula: C₆H₁₂F₂N₂O₂

SMILES:

FC(F)C(N)(CCCN)C(O)=O

InChI:

InChI=1/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3096 kcal/mol

Physical Properties
Molecular Weight: 182.17 g/mol	logS: 0.09925	SlogP: 0.1924	Reactive groups: 1

Topological Properties
Globularity: 0.189497	Sterimol/B1: 3.32629	Sterimol/B2: 3.56022	Sterimol/B3: 3.90262
Sterimol/B4: 4.25611	Sterimol/L: 10.6938

Surface and Volume Properties
Accessible surface: 353.3	Positive charged surface: 226.328	Negative charged surface: 126.972	Volume: 154.125
Hydrophobic surface: 101.033	Hydrophilic surface: 252.267

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.