MMsINC Database Search


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

MMsINC code: MMs02248208

Type: Ionized
Formula: C₁₃H₁₁N₂O₅-

SMILES:

O=C1N(CC(=O)NC(C(=O)[O-])C)C(=O)c2c1cccc2

InChI:

InChI=1/C13H12N2O5/c1-7(13(19)20)14-10(16)6-15-11(17)8-4-2-3-5-9(8)12(15)18/h2-5,7H,6H2,1H3,(H,14,16)(H,19,20)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3742 kcal/mol

Physical Properties
Molecular Weight: 275.24 g/mol	logS: -2.6908	SlogP: -1.4628	Reactive groups: 0

Topological Properties
Globularity: 0.066783	Sterimol/B1: 2.22122	Sterimol/B2: 2.92679	Sterimol/B3: 4.31153
Sterimol/B4: 5.17205	Sterimol/L: 15.2886

Surface and Volume Properties
Accessible surface: 486.406	Positive charged surface: 247.661	Negative charged surface: 238.746	Volume: 237.375
Hydrophobic surface: 263.388	Hydrophilic surface: 223.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02248207
NCID-ZINC01593807