MMsINC Database Search


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MMsINC code: MMs00104544

Type: Neutral
Formula: C₁₆H₁₄N₂O₅

SMILES:

O1c2c(OCC1CNC(=O)c1ccccc1[N+](=O)[O-])cccc2

InChI:

InChI=1/C16H14N2O5/c19-16(12-5-1-2-6-13(12)18(20)21)17-9-11-10-22-14-7-3-4-8-15(14)23-11/h1-8,11H,9-10H2,(H,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9603 kcal/mol

Physical Properties
Molecular Weight: 314.297 g/mol	logS: -4.36518	SlogP: 2.1646	Reactive groups: 0

Topological Properties
Globularity: 0.0283925	Sterimol/B1: 2.54346	Sterimol/B2: 2.90477	Sterimol/B3: 2.95659
Sterimol/B4: 7.03026	Sterimol/L: 16.0841

Surface and Volume Properties
Accessible surface: 540.159	Positive charged surface: 299.692	Negative charged surface: 240.467	Volume: 278.125
Hydrophobic surface: 422.244	Hydrophilic surface: 117.915

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.