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MMsINC code: MMs00626544

Type: Neutral
Formula: C₁₆H₁₄N₂O₅

SMILES:

OC(=O)c1cccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1C

InChI:

InChI=1/C16H14N2O5/c1-10-13(16(20)21)3-2-4-14(10)17-15(19)9-11-5-7-12(8-6-11)18(22)23/h2-8H,9H2,1H3,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.385 kcal/mol

Physical Properties
Molecular Weight: 314.297 g/mol	logS: -4.33644	SlogP: 2.78259	Reactive groups: 0

Topological Properties
Globularity: 0.0616076	Sterimol/B1: 1.99033	Sterimol/B2: 3.7353	Sterimol/B3: 3.87092
Sterimol/B4: 6.77698	Sterimol/L: 17.6839

Surface and Volume Properties
Accessible surface: 538.335	Positive charged surface: 283.952	Negative charged surface: 254.383	Volume: 278.125
Hydrophobic surface: 340.274	Hydrophilic surface: 198.061

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00626545
CHEMBRIDGE-ZINC00470234