MMsINC Database Search


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MMsINC code: MMs00058990

Type: Neutral
Formula: C₁₁H₉F₆NO₂

SMILES:

FC(F)(F)c1cc(ccc1CC(N)C(O)=O)C(F)(F)F

InChI:

InChI=1/C11H9F6NO2/c12-10(13,14)6-2-1-5(3-8(18)9(19)20)7(4-6)11(15,16)17/h1-2,4,8H,3,18H2,(H,19,20)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4611 kcal/mol

Physical Properties
Molecular Weight: 301.186 g/mol	logS: -3.22021	SlogP: 3.30157	Reactive groups: 0

Topological Properties
Globularity: 0.0770059	Sterimol/B1: 2.42242	Sterimol/B2: 2.57826	Sterimol/B3: 3.47969
Sterimol/B4: 6.15272	Sterimol/L: 12.8818

Surface and Volume Properties
Accessible surface: 429.269	Positive charged surface: 144.156	Negative charged surface: 285.113	Volume: 216.5
Hydrophobic surface: 110.637	Hydrophilic surface: 318.632

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules: no related molecules available.