MMsINC Database Search


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MMsINC code: MMs01314858

Type: Neutral
Formula: C₁₀H₁₁F₂NO₃

SMILES:

FC(F)C(C(N)C(O)=O)c1ccc(O)cc1

InChI:

InChI=1/C10H11F2NO3/c11-9(12)7(8(13)10(15)16)5-1-3-6(14)4-2-5/h1-4,7-9,14H,13H2,(H,15,16)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.09 kcal/mol

Physical Properties
Molecular Weight: 231.198 g/mol	logS: -1.14783	SlogP: 1.5727	Reactive groups: 0

Topological Properties
Globularity: 0.167874	Sterimol/B1: 2.65234	Sterimol/B2: 2.9969	Sterimol/B3: 4.24682
Sterimol/B4: 4.54486	Sterimol/L: 12.5164

Surface and Volume Properties
Accessible surface: 393.384	Positive charged surface: 215.586	Negative charged surface: 177.798	Volume: 190.25
Hydrophobic surface: 150.977	Hydrophilic surface: 242.407

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.