MMsINC Database Search


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MMsINC code: MMs01557151

Type: Neutral
Formula: C₁₇H₁₈N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)c1cc(n(C)c1C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7269 kcal/mol

Physical Properties
Molecular Weight: 346.339 g/mol	logS: -3.67048	SlogP: 2.95764	Reactive groups: 0

Topological Properties
Globularity: 0.00719689	Sterimol/B1: 2.51115	Sterimol/B2: 2.51184	Sterimol/B3: 3.19667
Sterimol/B4: 6.52274	Sterimol/L: 18.5966

Surface and Volume Properties
Accessible surface: 607.764	Positive charged surface: 373.379	Negative charged surface: 234.385	Volume: 315.25
Hydrophobic surface: 448.95	Hydrophilic surface: 158.814

Pharmacophoric Properties
Hydrogen bond donors: 0	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.