MMsINC Database Search


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

MMsINC code: MMs01959042

Type: Ionized
Formula: C₁₅H₁₃N₂O₆-

SMILES:

O1c2c(OC1)cc1N(C=C(C(=O)NCC(=O)[O-])C(=O)c1c2)CC

InChI:

InChI=1/C15H14N2O6/c1-2-17-6-9(15(21)16-5-13(18)19)14(20)8-3-11-12(4-10(8)17)23-7-22-11/h3-4,6H,2,5,7H2,1H3,(H,16,21)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2097 kcal/mol

Physical Properties
Molecular Weight: 317.277 g/mol	logS: -2.75937	SlogP: -0.8121	Reactive groups: 1

Topological Properties
Globularity: 0.028394	Sterimol/B1: 2.11148	Sterimol/B2: 2.42166	Sterimol/B3: 3.4917
Sterimol/B4: 8.48237	Sterimol/L: 15.5632

Surface and Volume Properties
Accessible surface: 517.598	Positive charged surface: 317.938	Negative charged surface: 199.66	Volume: 271.25
Hydrophobic surface: 277.048	Hydrophilic surface: 240.55

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01959041
IBS-ZINC06645556