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MMsINC code: MMs01603237

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(CCC(OCC(=O)Nc1ccccc1[N+](=O)[O-])=O)c1ccc(cc1)C

InChI:

InChI=1/C18H18N2O6/c1-13-6-8-14(9-7-13)25-11-10-18(22)26-12-17(21)19-15-4-2-3-5-16(15)20(23)24/h2-9H,10-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8232 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -4.98593	SlogP: 2.85402	Reactive groups: 1

Topological Properties
Globularity: 0.00733158	Sterimol/B1: 2.5114	Sterimol/B2: 2.95516	Sterimol/B3: 3.93737
Sterimol/B4: 5.18442	Sterimol/L: 21.9045

Surface and Volume Properties
Accessible surface: 649.627	Positive charged surface: 355.712	Negative charged surface: 293.915	Volume: 323.5
Hydrophobic surface: 496.487	Hydrophilic surface: 153.14

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.