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MMsINC code: MMs02329683

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(CCOc1ccc([N+](=O)[O-])cc1)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C16H16N2O5/c1-12(19)17-13-3-2-4-16(11-13)23-10-9-22-15-7-5-14(6-8-15)18(20)21/h2-8,11H,9-10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3267 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -4.27966	SlogP: 3.011	Reactive groups: 0

Topological Properties
Globularity: 0.0292619	Sterimol/B1: 2.41518	Sterimol/B2: 2.73294	Sterimol/B3: 3.49062
Sterimol/B4: 6.98374	Sterimol/L: 19.2885

Surface and Volume Properties
Accessible surface: 578.921	Positive charged surface: 320.009	Negative charged surface: 258.911	Volume: 288.75
Hydrophobic surface: 437.458	Hydrophilic surface: 141.463

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