MMsINC Database Search


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

MMsINC code: MMs03616411

Type: Ionized
Formula: C₁₃H₁₅N₂O₄-

SMILES:

O=C(NNC(=O)CCCC(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C13H16N2O4/c1-9-5-7-10(8-6-9)13(19)15-14-11(16)3-2-4-12(17)18/h5-8H,2-4H2,1H3,(H,14,16)(H,15,19)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6988 kcal/mol

Physical Properties
Molecular Weight: 263.273 g/mol	logS: -2.51132	SlogP: -0.32378	Reactive groups: 0

Topological Properties
Globularity: 0.0113808	Sterimol/B1: 2.47628	Sterimol/B2: 2.66142	Sterimol/B3: 2.95035
Sterimol/B4: 4.92862	Sterimol/L: 18.8573

Surface and Volume Properties
Accessible surface: 517.82	Positive charged surface: 293.458	Negative charged surface: 224.361	Volume: 249
Hydrophobic surface: 314.549	Hydrophilic surface: 203.271

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03616410
PUBCHEM-ZINC06211511