MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01314901

Type: Neutral
Formula: C₁₀H₁₁F₂NO₃

SMILES:

FC(F)Oc1ccc(cc1)C(N)CC(O)=O

InChI:

InChI=1/C10H11F2NO3/c11-10(12)16-7-3-1-6(2-4-7)8(13)5-9(14)15/h1-4,8,10H,5,13H2,(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4398 kcal/mol

Physical Properties
Molecular Weight: 231.198 g/mol	logS: -1.06181	SlogP: 2.2779	Reactive groups: 0

Topological Properties
Globularity: 0.0953451	Sterimol/B1: 2.60551	Sterimol/B2: 3.37808	Sterimol/B3: 3.66636
Sterimol/B4: 4.84933	Sterimol/L: 14.1024

Surface and Volume Properties
Accessible surface: 412.035	Positive charged surface: 230.26	Negative charged surface: 181.775	Volume: 194.125
Hydrophobic surface: 182.896	Hydrophilic surface: 229.139

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.