MMsINC Database Search


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

MMsINC code: MMs00472617

Type: Neutral
Formula: C₁₁H₁₃FN₂O₃

SMILES:

Fc1ccccc1CNC(=O)NC(C(O)=O)C

InChI:

InChI=1/C11H13FN2O3/c1-7(10(15)16)14-11(17)13-6-8-4-2-3-5-9(8)12/h2-5,7H,6H2,1H3,(H,15,16)(H2,13,14,17)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.306735 kcal/mol

Physical Properties
Molecular Weight: 240.234 g/mol	logS: -1.99026	SlogP: 1.3644	Reactive groups: 1

Topological Properties
Globularity: 0.0554716	Sterimol/B1: 2.34548	Sterimol/B2: 2.571	Sterimol/B3: 3.92425
Sterimol/B4: 5.2064	Sterimol/L: 14.9645

Surface and Volume Properties
Accessible surface: 461.258	Positive charged surface: 270.444	Negative charged surface: 190.814	Volume: 213.25
Hydrophobic surface: 283.413	Hydrophilic surface: 177.845

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00472618
AURORAFEINCHEMIE-ZINC05164701