MMsINC Database Search


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

MMsINC code: MMs02261112

Type: Neutral
Formula: C₉H₁₁FN₂O₄

SMILES:

FC1=CN(C2OC(CC2)CO)C(=O)NC1=O

InChI:

InChI=1/C9H11FN2O4/c10-6-3-12(9(15)11-8(6)14)7-2-1-5(4-13)16-7/h3,5,7,13H,1-2,4H2,(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)=17.3715 kcal/mol

Physical Properties
Molecular Weight: 230.195 g/mol	logS: -1.06951	SlogP: -0.0446	Reactive groups: 0

Topological Properties
Globularity: 0.0814986	Sterimol/B1: 3.03577	Sterimol/B2: 3.434	Sterimol/B3: 3.51534
Sterimol/B4: 5.50195	Sterimol/L: 11.5727

Surface and Volume Properties
Accessible surface: 391.929	Positive charged surface: 247.621	Negative charged surface: 144.308	Volume: 188.25
Hydrophobic surface: 217.775	Hydrophilic surface: 174.154

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.