MMsINC Database Search


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MMsINC code: MMs02793674

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CC(=O)Nc1cc(ccc1C)C)c1ccc([N+](=O)[O-])cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.962 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -5.01678	SlogP: 3.53756	Reactive groups: 0

Topological Properties
Globularity: 0.0182574	Sterimol/B1: 2.04139	Sterimol/B2: 2.17924	Sterimol/B3: 3.80986
Sterimol/B4: 7.63294	Sterimol/L: 17.8677

Surface and Volume Properties
Accessible surface: 576.918	Positive charged surface: 316.182	Negative charged surface: 260.735	Volume: 296.875
Hydrophobic surface: 459.699	Hydrophilic surface: 117.219

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.