MMsINC Database Search


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MMsINC code: MMs00606217

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CC)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.903 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -5.15708	SlogP: 3.86264	Reactive groups: 0

Topological Properties
Globularity: 0.0164957	Sterimol/B1: 2.51864	Sterimol/B2: 2.67801	Sterimol/B3: 3.03477
Sterimol/B4: 7.00454	Sterimol/L: 17.3284

Surface and Volume Properties
Accessible surface: 564.067	Positive charged surface: 314.305	Negative charged surface: 249.763	Volume: 296.625
Hydrophobic surface: 434.434	Hydrophilic surface: 129.633

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.