MMsINC Database Search


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

MMsINC code: MMs00317695

Type: Ionized
Formula: C₉H₁₃N₂O₄-

SMILES:

O=C1N(CCCC(=O)[O-])C(=O)NC1(C)C

InChI:

InChI=1/C9H14N2O4/c1-9(2)7(14)11(8(15)10-9)5-3-4-6(12)13/h3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.09158 kcal/mol

Physical Properties
Molecular Weight: 213.213 g/mol	logS: -1.02889	SlogP: -1.1531	Reactive groups: 0

Topological Properties
Globularity: 0.11814	Sterimol/B1: 2.8093	Sterimol/B2: 2.95241	Sterimol/B3: 4.37308
Sterimol/B4: 4.59848	Sterimol/L: 13.5287

Surface and Volume Properties
Accessible surface: 416.172	Positive charged surface: 248.678	Negative charged surface: 167.494	Volume: 193
Hydrophobic surface: 191.937	Hydrophilic surface: 224.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00317694
ASINEX-ZINC04206113