MMsINC Database Search


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MMsINC code: MMs00617345

Type: Neutral
Formula: C₁₃H₁₈N₂O₅

SMILES:

O(C)c1cc(C(=O)NC(C)(C)C)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C13H18N2O5/c1-13(2,3)14-12(16)8-6-10(19-4)11(20-5)7-9(8)15(17)18/h6-7H,1-5H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0122 kcal/mol

Physical Properties
Molecular Weight: 282.296 g/mol	logS: -3.40363	SlogP: 2.1403	Reactive groups: 0

Topological Properties
Globularity: 0.067996	Sterimol/B1: 3.46033	Sterimol/B2: 3.72751	Sterimol/B3: 4.0317
Sterimol/B4: 7.43777	Sterimol/L: 14.455

Surface and Volume Properties
Accessible surface: 498.024	Positive charged surface: 346.191	Negative charged surface: 151.833	Volume: 260.25
Hydrophobic surface: 347.557	Hydrophilic surface: 150.467

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.