MMsINC Database Search


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MMsINC code: MMs02793679

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CC(=O)Nc1ccc(cc1)CC)c1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C17H18N2O4/c1-3-13-4-6-14(7-5-13)18-17(20)11-23-16-9-8-15(19(21)22)10-12(16)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)=97.0833 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -5.37153	SlogP: 3.48309	Reactive groups: 0

Topological Properties
Globularity: 0.0186141	Sterimol/B1: 2.36618	Sterimol/B2: 3.91997	Sterimol/B3: 4.1643
Sterimol/B4: 4.51359	Sterimol/L: 20.0477

Surface and Volume Properties
Accessible surface: 581.75	Positive charged surface: 327.183	Negative charged surface: 254.568	Volume: 297.875
Hydrophobic surface: 430.89	Hydrophilic surface: 150.86

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.