MMsINC Database Search


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

MMsINC code: MMs02340726

Type: Neutral
Formula: C₉H₉FN₂O₄

SMILES:

FC1=CN(C2OC(C=C2)CO)C(=O)NC1=O

InChI:

InChI=1/C9H9FN2O4/c10-6-3-12(9(15)11-8(6)14)7-2-1-5(4-13)16-7/h1-3,5,7,13H,4H2,(H,11,14,15)/t5-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3971 kcal/mol

Physical Properties
Molecular Weight: 228.179 g/mol	logS: -1.17179	SlogP: -0.2686	Reactive groups: 0

Topological Properties
Globularity: 0.209205	Sterimol/B1: 3.05399	Sterimol/B2: 3.06982	Sterimol/B3: 3.69015
Sterimol/B4: 5.85884	Sterimol/L: 10.5861

Surface and Volume Properties
Accessible surface: 375.56	Positive charged surface: 217.756	Negative charged surface: 157.803	Volume: 181.875
Hydrophobic surface: 181.448	Hydrophilic surface: 194.112

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.