MMsINC Database Search


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

MMsINC code: MMs02170638

Type: Ionized
Formula: C₇H₁₁N₂O₄-

SMILES:

O=C([O-])CCCC\C(=N/O)\C(=O)N

InChI:

InChI=1/C7H12N2O4/c8-7(12)5(9-13)3-1-2-4-6(10)11/h13H,1-4H2,(H2,8,12)(H,10,11)/p-1/b9-5-


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.47 kcal/mol

Physical Properties
Molecular Weight: 187.175 g/mol	logS: -0.43934	SlogP: -1.3878	Reactive groups: 0

Topological Properties
Globularity: 0.073927	Sterimol/B1: 2.98801	Sterimol/B2: 3.11255	Sterimol/B3: 3.5854
Sterimol/B4: 3.82335	Sterimol/L: 13.0329

Surface and Volume Properties
Accessible surface: 394.477	Positive charged surface: 237.763	Negative charged surface: 156.714	Volume: 167.25
Hydrophobic surface: 124.856	Hydrophilic surface: 269.621

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

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:

Parent related molecule:

MMs02170637
MAYBRIDGE-ZINC04361592