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MMsINC code: MMs00746122

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O(CCCOc1ccc([N+](=O)[O-])cc1)c1c2ncccc2ccc1

InChI:

InChI=1/C18H16N2O4/c21-20(22)15-7-9-16(10-8-15)23-12-3-13-24-17-6-1-4-14-5-2-11-19-18(14)17/h1-2,4-11H,3,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.816 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.86052	SlogP: 3.9909	Reactive groups: 0

Topological Properties
Globularity: 0.00468946	Sterimol/B1: 2.37469	Sterimol/B2: 2.37647	Sterimol/B3: 2.55747
Sterimol/B4: 7.19974	Sterimol/L: 20.1516

Surface and Volume Properties
Accessible surface: 591.264	Positive charged surface: 331.1	Negative charged surface: 254.628	Volume: 300.25
Hydrophobic surface: 478.92	Hydrophilic surface: 112.344

Pharmacophoric Properties
Hydrogen bond donors: 0	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.