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MMsINC code: MMs01833266

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O\1c2c(ccc(O)c2CN2CCCCC2)C(=O)/C/1=C\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C21H20N2O5/c24-18-8-7-16-20(25)19(12-14-5-4-6-15(11-14)23(26)27)28-21(16)17(18)13-22-9-2-1-3-10-22/h4-8,11-12,24H,1-3,9-10,13H2/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.918 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -5.60237	SlogP: 4.1689	Reactive groups: 1

Topological Properties
Globularity: 0.0555501	Sterimol/B1: 3.20614	Sterimol/B2: 4.16456	Sterimol/B3: 4.85707
Sterimol/B4: 6.21256	Sterimol/L: 17.7338

Surface and Volume Properties
Accessible surface: 616.931	Positive charged surface: 371.233	Negative charged surface: 245.698	Volume: 344.5
Hydrophobic surface: 475.179	Hydrophilic surface: 141.752

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

MMs01833267
IBS-ZINC02326928