MMsINC Database Search


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MMsINC code: MMs00760895

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CC(=O)Nc1ccc([N+](=O)[O-])cc1C)c1ccccc1CC

InChI:

InChI=1/C17H18N2O4/c1-3-13-6-4-5-7-16(13)23-11-17(20)18-15-9-8-14(19(21)22)10-12(15)2/h4-10H,3,11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.574 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -5.05808	SlogP: 3.48309	Reactive groups: 0

Topological Properties
Globularity: 0.0188384	Sterimol/B1: 2.23126	Sterimol/B2: 2.51102	Sterimol/B3: 3.32304
Sterimol/B4: 7.40898	Sterimol/L: 17.7158

Surface and Volume Properties
Accessible surface: 573.236	Positive charged surface: 314.358	Negative charged surface: 258.878	Volume: 296.625
Hydrophobic surface: 434.934	Hydrophilic surface: 138.302

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.