MMsINC Database Search


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MMsINC code: MMs02714233

Type: Ionized
Formula: C₁₆H₁₃N₂O₆-

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1cccc(C(=O)[O-])c1C

InChI:

InChI=1/C16H14N2O6/c1-9-11(16(20)21)4-3-5-12(9)17-15(19)10-6-7-14(24-2)13(8-10)18(22)23/h3-8H,1-2H3,(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)=88.9694 kcal/mol

Physical Properties
Molecular Weight: 329.288 g/mol	logS: -4.5858	SlogP: 1.52762	Reactive groups: 0

Topological Properties
Globularity: 0.0393467	Sterimol/B1: 2.71165	Sterimol/B2: 3.2377	Sterimol/B3: 3.90706
Sterimol/B4: 6.122	Sterimol/L: 16.8569

Surface and Volume Properties
Accessible surface: 551.992	Positive charged surface: 268.671	Negative charged surface: 283.321	Volume: 285.75
Hydrophobic surface: 353.638	Hydrophilic surface: 198.354

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:

MMs02714232
PUBCHEM-ZINC00621047