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MMsINC code: MMs01445062

Type: Neutral
Formula: C₂₀H₁₆N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)Nc1cc2c(cc1)cccc2)=O

InChI:

InChI=1/C20H16N2O6/c1-27-18-9-7-15(11-17(18)22(25)26)20(24)28-12-19(23)21-16-8-6-13-4-2-3-5-14(13)10-16/h2-11H,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.138 kcal/mol

Physical Properties
Molecular Weight: 380.356 g/mol	logS: -6.48153	SlogP: 3.5521	Reactive groups: 0

Topological Properties
Globularity: 0.0139154	Sterimol/B1: 2.25067	Sterimol/B2: 2.44161	Sterimol/B3: 3.45515
Sterimol/B4: 7.58043	Sterimol/L: 19.814

Surface and Volume Properties
Accessible surface: 642.745	Positive charged surface: 356.082	Negative charged surface: 276.49	Volume: 337.875
Hydrophobic surface: 478.265	Hydrophilic surface: 164.48

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.