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MMsINC code: MMs01833267

Type: Ionized
Formula: C₂₁H₂₁N₂O₅+

SMILES:

O\1c2c(ccc(O)c2C[NH+]2CCCCC2)C(=O)/C/1=C\c1cc([N+](=O)[O-])c
cc1

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/p+1/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4605 kcal/mol

Physical Properties
Molecular Weight: 381.408 g/mol	logS: -5.57798	SlogP: 2.7518	Reactive groups: 1

Topological Properties
Globularity: 0.103095	Sterimol/B1: 2.66833	Sterimol/B2: 3.80412	Sterimol/B3: 6.43089
Sterimol/B4: 7.44762	Sterimol/L: 16.9042

Surface and Volume Properties
Accessible surface: 632.474	Positive charged surface: 395.787	Negative charged surface: 236.686	Volume: 355.625
Hydrophobic surface: 467.522	Hydrophilic surface: 164.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01833266
IBS-ZINC02326928