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MMsINC code: MMs00719629

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)NCCCc1ccccc1

InChI:

InChI=1/C17H18N2O4/c1-23-16-10-9-14(12-15(16)19(21)22)17(20)18-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.94 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.40276	SlogP: 2.96597	Reactive groups: 0

Topological Properties
Globularity: 0.0332688	Sterimol/B1: 1.969	Sterimol/B2: 3.61538	Sterimol/B3: 3.62125
Sterimol/B4: 7.26359	Sterimol/L: 18.2426

Surface and Volume Properties
Accessible surface: 580.365	Positive charged surface: 341.766	Negative charged surface: 238.599	Volume: 300
Hydrophobic surface: 456.114	Hydrophilic surface: 124.251

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.