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MMsINC code: MMs02346416

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O(C(=O)C(C(C(N)c1ccccc1)c1cc([N+](=O)[O-])ccc1)C(OC)=O)C

InChI:

InChI=1/C19H20N2O6/c1-26-18(22)16(19(23)27-2)15(17(20)12-7-4-3-5-8-12)13-9-6-10-14(11-13)21(24)25/h3-11,15-17H,20H2,1-2H3/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.744 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -4.11678	SlogP: 2.4361	Reactive groups: 0

Topological Properties
Globularity: 0.343615	Sterimol/B1: 2.50768	Sterimol/B2: 2.52752	Sterimol/B3: 7.27695
Sterimol/B4: 8.79933	Sterimol/L: 15.1434

Surface and Volume Properties
Accessible surface: 583.76	Positive charged surface: 345.954	Negative charged surface: 237.806	Volume: 336.625
Hydrophobic surface: 412.526	Hydrophilic surface: 171.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02346417
NCID-ZINC01721790