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MMsINC code: MMs01925697

Type: Neutral
Formula: C₁₆H₁₄N₂O₅

SMILES:

OC(=O)CC(NC(=O)c1ccccc1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H14N2O5/c19-15(20)10-14(12-7-4-8-13(9-12)18(22)23)17-16(21)11-5-2-1-3-6-11/h1-9,14H,10H2,(H,17,21)(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5609 kcal/mol

Physical Properties
Molecular Weight: 314.297 g/mol	logS: -3.9669	SlogP: 2.6361	Reactive groups: 0

Topological Properties
Globularity: 0.145431	Sterimol/B1: 2.94721	Sterimol/B2: 4.09124	Sterimol/B3: 4.18308
Sterimol/B4: 7.92326	Sterimol/L: 15.3448

Surface and Volume Properties
Accessible surface: 543.08	Positive charged surface: 256.806	Negative charged surface: 286.273	Volume: 282
Hydrophobic surface: 347.761	Hydrophilic surface: 195.319

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01925698
IBS-ZINC05158118