MMsINC Database Search


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

MMsINC code: MMs03786270

Type: Ionized
Formula: C₁₀H₁₁FNO₃-

SMILES:

FCC(C(N)C(=O)[O-])c1cc(O)ccc1

InChI:

InChI=1/C10H12FNO3/c11-5-8(9(12)10(14)15)6-2-1-3-7(13)4-6/h1-4,8-9,13H,5,12H2,(H,14,15)/p-1/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.518 kcal/mol

Physical Properties
Molecular Weight: 212.2 g/mol	logS: -1.20386	SlogP: -0.4775	Reactive groups: 1

Topological Properties
Globularity: 0.184116	Sterimol/B1: 2.53929	Sterimol/B2: 3.38386	Sterimol/B3: 4.1345
Sterimol/B4: 5.46917	Sterimol/L: 11.6236

Surface and Volume Properties
Accessible surface: 388.156	Positive charged surface: 206.831	Negative charged surface: 181.325	Volume: 189.25
Hydrophobic surface: 188.719	Hydrophilic surface: 199.437

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03786269
PUBCHEM-ZINC06534981