MMsINC Database Search


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MMsINC code: MMs00048452

Type: Neutral
Formula: C₁₀H₁₀F₃NO₂

SMILES:

FC(F)(F)c1cc(ccc1)C(N)CC(O)=O

InChI:

InChI=1/C10H10F3NO2/c11-10(12,13)7-3-1-2-6(4-7)8(14)5-9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2384 kcal/mol

Physical Properties
Molecular Weight: 233.189 g/mol	logS: -1.98411	SlogP: 2.5869	Reactive groups: 0

Topological Properties
Globularity: 0.110502	Sterimol/B1: 2.47718	Sterimol/B2: 2.48081	Sterimol/B3: 4.06351
Sterimol/B4: 5.71348	Sterimol/L: 12.7892

Surface and Volume Properties
Accessible surface: 405.825	Positive charged surface: 186.946	Negative charged surface: 218.879	Volume: 190.75
Hydrophobic surface: 160.771	Hydrophilic surface: 245.054

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.