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MMsINC code: MMs01561857

Type: Neutral
Formula: C₁₉H₁₈N₂O₇

SMILES:

O1CCN(CC1)c1ccc([N+](=O)[O-])cc1C(OCc1cc2OCOc2cc1)=O

InChI:

InChI=1/C19H18N2O7/c22-19(26-11-13-1-4-17-18(9-13)28-12-27-17)15-10-14(21(23)24)2-3-16(15)20-5-7-25-8-6-20/h1-4,9-10H,5-8,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.831 kcal/mol

Physical Properties
Molecular Weight: 386.36 g/mol	logS: -4.49873	SlogP: 2.7835	Reactive groups: 0

Topological Properties
Globularity: 0.0766796	Sterimol/B1: 2.52882	Sterimol/B2: 3.76893	Sterimol/B3: 5.31128
Sterimol/B4: 8.1028	Sterimol/L: 16.7398

Surface and Volume Properties
Accessible surface: 629.11	Positive charged surface: 404.036	Negative charged surface: 225.074	Volume: 335.625
Hydrophobic surface: 439.687	Hydrophilic surface: 189.423

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.