MMsINC Database Search


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

MMsINC code: MMs02390627

Type: Neutral
Formula: C₁₀H₁₃FN₂O₄

SMILES:

FC1CC(OC1CO)N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.89402 kcal/mol

Physical Properties
Molecular Weight: 244.222 g/mol	logS: -0.81914	SlogP: 0.3073	Reactive groups: 0

Topological Properties
Globularity: 0.0721536	Sterimol/B1: 2.12921	Sterimol/B2: 3.19681	Sterimol/B3: 3.3514
Sterimol/B4: 6.78009	Sterimol/L: 12.347

Surface and Volume Properties
Accessible surface: 428.149	Positive charged surface: 276.429	Negative charged surface: 151.72	Volume: 205.375
Hydrophobic surface: 228.075	Hydrophilic surface: 200.074

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.