MMsINC Database Search


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MMsINC code: MMs01230885

Type: Neutral
Formula: C₁₆H₁₆N₂O₆

SMILES:

O(C)c1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1OC

InChI:

InChI=1/C16H16N2O6/c1-22-14-8-3-11(9-15(14)23-2)17-16(19)10-24-13-6-4-12(5-7-13)18(20)21/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)=122.634 kcal/mol

Physical Properties
Molecular Weight: 332.312 g/mol	logS: -4.32268	SlogP: 2.6295	Reactive groups: 0

Topological Properties
Globularity: 0.0147959	Sterimol/B1: 2.05024	Sterimol/B2: 2.55511	Sterimol/B3: 3.01115
Sterimol/B4: 7.5156	Sterimol/L: 19.4576

Surface and Volume Properties
Accessible surface: 587.94	Positive charged surface: 366.458	Negative charged surface: 221.482	Volume: 294.375
Hydrophobic surface: 433.936	Hydrophilic surface: 154.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.