MMsINC Database Search


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MMsINC code: MMs01579125

Type: Neutral
Formula: C₁₇H₁₈N₂O₆

SMILES:

O(CC(=O)c1[nH]c(C)c(C(=O)C)c1C)c1ccc(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C17H18N2O6/c1-9-16(11(3)20)10(2)18-17(9)14(21)8-25-15-6-5-12(24-4)7-13(15)19(22)23/h5-7,18H,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.848 kcal/mol

Physical Properties
Molecular Weight: 346.339 g/mol	logS: -3.75739	SlogP: 3.01264	Reactive groups: 0

Topological Properties
Globularity: 0.0179075	Sterimol/B1: 2.89442	Sterimol/B2: 3.41302	Sterimol/B3: 3.49709
Sterimol/B4: 7.27394	Sterimol/L: 18.2057

Surface and Volume Properties
Accessible surface: 595.797	Positive charged surface: 345.885	Negative charged surface: 249.912	Volume: 312.875
Hydrophobic surface: 425.159	Hydrophilic surface: 170.638

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.