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MMsINC code: MMs00781495

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(cc1)C

InChI:

InChI=1/C16H16N2O5/c1-11-3-6-13(7-4-11)23-10-16(19)17-14-9-12(18(20)21)5-8-15(14)22-2/h3-9H,10H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.429 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -4.74622	SlogP: 2.92932	Reactive groups: 0

Topological Properties
Globularity: 0.0149006	Sterimol/B1: 2.78582	Sterimol/B2: 2.83798	Sterimol/B3: 5.20558
Sterimol/B4: 6.27472	Sterimol/L: 17.3191

Surface and Volume Properties
Accessible surface: 579.543	Positive charged surface: 336.219	Negative charged surface: 243.323	Volume: 287.75
Hydrophobic surface: 437.996	Hydrophilic surface: 141.547

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.