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MMsINC code: MMs01974810

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O1c2cc(ccc2OC1)C(C[N+](=O)[O-])c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H16N2O4/c1-11-18(13-4-2-3-5-15(13)19-11)14(9-20(21)22)12-6-7-16-17(8-12)24-10-23-16/h2-8,14,19H,9-10H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.959 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.38147	SlogP: 3.61362	Reactive groups: 1

Topological Properties
Globularity: 0.356058	Sterimol/B1: 2.131	Sterimol/B2: 3.20891	Sterimol/B3: 7.04437
Sterimol/B4: 8.17797	Sterimol/L: 13.5351

Surface and Volume Properties
Accessible surface: 527.771	Positive charged surface: 293.249	Negative charged surface: 230.962	Volume: 295
Hydrophobic surface: 369.09	Hydrophilic surface: 158.681

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.