MMsINC Database Search


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

MMsINC code: MMs00602992

Type: Ionized
Formula: C₁₆H₁₃N₂O₅-

SMILES:

O=C(Nc1ccc(cc1)-c1ccc([N+](=O)[O-])cc1)CCC(=O)[O-]

InChI:

InChI=1/C16H14N2O5/c19-15(9-10-16(20)21)17-13-5-1-11(2-6-13)12-3-7-14(8-4-12)18(22)23/h1-8H,9-10H2,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9038 kcal/mol

Physical Properties
Molecular Weight: 313.289 g/mol	logS: -4.82371	SlogP: 1.7304	Reactive groups: 0

Topological Properties
Globularity: 0.0179289	Sterimol/B1: 2.43972	Sterimol/B2: 2.60883	Sterimol/B3: 3.06552
Sterimol/B4: 4.76171	Sterimol/L: 20.0924

Surface and Volume Properties
Accessible surface: 547.969	Positive charged surface: 254.171	Negative charged surface: 289.916	Volume: 281
Hydrophobic surface: 323.188	Hydrophilic surface: 224.781

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

MMs00602991
CHEMBRIDGE-ZINC00295993