MMsINC Database Search


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

MMsINC code: MMs02616315

Type: Neutral
Formula: C₁₀H₁₁F₂NO₂

SMILES:

Fc1cc(ccc1F)CC(N)CC(O)=O

InChI:

InChI=1/C10H11F2NO2/c11-8-2-1-6(4-9(8)12)3-7(13)5-10(14)15/h1-2,4,7H,3,5,13H2,(H,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.443 kcal/mol

Physical Properties
Molecular Weight: 215.199 g/mol	logS: -1.57899	SlogP: 1.30927	Reactive groups: 0

Topological Properties
Globularity: 0.0977925	Sterimol/B1: 2.42279	Sterimol/B2: 3.14918	Sterimol/B3: 3.64679
Sterimol/B4: 5.07121	Sterimol/L: 13.3469

Surface and Volume Properties
Accessible surface: 395.953	Positive charged surface: 217.179	Negative charged surface: 178.774	Volume: 187.5
Hydrophobic surface: 263.371	Hydrophilic surface: 132.582

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.