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MMsINC code: MMs00795391

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(CC(=O)Nc1ccc([N+](=O)[O-])cc1O)c1c(cccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.967 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -4.18091	SlogP: 2.93474	Reactive groups: 0

Topological Properties
Globularity: 0.0544128	Sterimol/B1: 2.29265	Sterimol/B2: 3.43302	Sterimol/B3: 4.01543
Sterimol/B4: 7.20642	Sterimol/L: 17.9289

Surface and Volume Properties
Accessible surface: 556.738	Positive charged surface: 295.142	Negative charged surface: 261.596	Volume: 285.875
Hydrophobic surface: 385.327	Hydrophilic surface: 171.411

Pharmacophoric Properties
Hydrogen bond donors: 2	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.