MMsINC Database Search


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MMsINC code: MMs00733159

Type: Ionized
Formula: C₁₆H₁₃N₂O₆-

SMILES:

O(CC(=O)[O-])c1ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C16H14N2O6/c19-15(9-11-1-5-13(6-2-11)18(22)23)17-12-3-7-14(8-4-12)24-10-16(20)21/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)=87.0587 kcal/mol

Physical Properties
Molecular Weight: 329.288 g/mol	logS: -4.51324	SlogP: 0.90467	Reactive groups: 0

Topological Properties
Globularity: 0.0804695	Sterimol/B1: 2.52829	Sterimol/B2: 4.57911	Sterimol/B3: 4.91082
Sterimol/B4: 5.2048	Sterimol/L: 17.8447

Surface and Volume Properties
Accessible surface: 568.727	Positive charged surface: 265.656	Negative charged surface: 303.071	Volume: 289.25
Hydrophobic surface: 345.896	Hydrophilic surface: 222.831

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00733158
CHEMBRIDGE-ZINC02879829