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MMsINC code: MMs01526319

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)NCCc1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2688 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -4.60916	SlogP: 2.11907	Reactive groups: 0

Topological Properties
Globularity: 0.0218833	Sterimol/B1: 1.969	Sterimol/B2: 3.61554	Sterimol/B3: 3.62141
Sterimol/B4: 7.26212	Sterimol/L: 20.8046

Surface and Volume Properties
Accessible surface: 645.195	Positive charged surface: 380.403	Negative charged surface: 264.793	Volume: 327
Hydrophobic surface: 471.138	Hydrophilic surface: 174.057

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.