MMsINC Database Search


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

MMsINC code: MMs00057101

Type: Neutral
Formula: C₉H₉F₂NO₂

SMILES:

Fc1c(cccc1F)CC(N)C(O)=O

InChI:

InChI=1/C9H9F2NO2/c10-6-3-1-2-5(8(6)11)4-7(12)9(13)14/h1-3,7H,4,12H2,(H,13,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9557 kcal/mol

Physical Properties
Molecular Weight: 201.172 g/mol	logS: -1.69707	SlogP: 0.91917	Reactive groups: 0

Topological Properties
Globularity: 0.097081	Sterimol/B1: 2.40706	Sterimol/B2: 2.74147	Sterimol/B3: 3.49979
Sterimol/B4: 4.97872	Sterimol/L: 11.764

Surface and Volume Properties
Accessible surface: 372.718	Positive charged surface: 199.51	Negative charged surface: 173.208	Volume: 168.375
Hydrophobic surface: 232.002	Hydrophilic surface: 140.716

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.