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MMsINC code: MMs00790819

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(CC(=O)Nc1ccccc1[N+](=O)[O-])c1ccc(cc1)CC

InChI:

InChI=1/C16H16N2O4/c1-2-12-7-9-13(10-8-12)22-11-16(19)17-14-5-3-4-6-15(14)18(20)21/h3-10H,2,11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.574 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -5.21106	SlogP: 3.17467	Reactive groups: 0

Topological Properties
Globularity: 0.0191027	Sterimol/B1: 2.23138	Sterimol/B2: 3.89904	Sterimol/B3: 4.42959
Sterimol/B4: 4.76283	Sterimol/L: 18.3424

Surface and Volume Properties
Accessible surface: 554.874	Positive charged surface: 300.569	Negative charged surface: 254.305	Volume: 279.5
Hydrophobic surface: 414.337	Hydrophilic surface: 140.537

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.