MMsINC Database Search


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

MMsINC code: MMs02327346

Type: Ionized
Formula: C₁₂H₁₂N₂O₅-2

SMILES:

O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(N)cc1

InChI:

InChI=1/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/p-2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8954 kcal/mol

Physical Properties
Molecular Weight: 264.237 g/mol	logS: -1.84816	SlogP: -2.3528	Reactive groups: 0

Topological Properties
Globularity: 0.132015	Sterimol/B1: 2.52303	Sterimol/B2: 4.57625	Sterimol/B3: 5.17473
Sterimol/B4: 5.54479	Sterimol/L: 13.4981

Surface and Volume Properties
Accessible surface: 476.165	Positive charged surface: 241.837	Negative charged surface: 234.328	Volume: 234.375
Hydrophobic surface: 201.205	Hydrophilic surface: 274.96

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02327345
NCID-ZINC01696610