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MMsINC code: MMs00749180

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CC)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1CC

InChI:

InChI=1/C17H18N2O4/c1-3-12-7-5-6-8-14(12)18-17(20)13-9-10-16(23-4-2)15(11-13)19(21)22/h5-11H,3-4H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1167 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -5.19838	SlogP: 3.80817	Reactive groups: 0

Topological Properties
Globularity: 0.0213537	Sterimol/B1: 2.33649	Sterimol/B2: 2.43681	Sterimol/B3: 3.40911
Sterimol/B4: 8.56855	Sterimol/L: 16.9274

Surface and Volume Properties
Accessible surface: 559.968	Positive charged surface: 315.447	Negative charged surface: 244.52	Volume: 297.375
Hydrophobic surface: 412.451	Hydrophilic surface: 147.517

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