MMsINC Database Search


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

MMsINC code: MMs03525215

Type: Neutral
Formula: C₁₀H₁₃FN₂O₅

SMILES:

FC1C(O)C(OC1C1=CN(C)C(=O)NC1=O)CO

InChI:

InChI=1/C10H13FN2O5/c1-13-2-4(9(16)12-10(13)17)8-6(11)7(15)5(3-14)18-8/h2,5-8,14-15H,3H2,1H3,(H,12,16,17)/t5-,6+,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9801 kcal/mol

Physical Properties
Molecular Weight: 260.221 g/mol	logS: -0.52674	SlogP: -1.0695	Reactive groups: 0

Topological Properties
Globularity: 0.10894	Sterimol/B1: 2.73783	Sterimol/B2: 3.59778	Sterimol/B3: 4.20759
Sterimol/B4: 4.55161	Sterimol/L: 12.8673

Surface and Volume Properties
Accessible surface: 436.034	Positive charged surface: 308.033	Negative charged surface: 128.001	Volume: 212.875
Hydrophobic surface: 203.083	Hydrophilic surface: 232.951

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.