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MMsINC code: MMs01080410

Type: Neutral
Formula: C₁₃H₁₆N₂O₅

SMILES:

OC(=O)CCCCCNC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H16N2O5/c16-12(17)4-2-1-3-9-14-13(18)10-5-7-11(8-6-10)15(19)20/h5-8H,1-4,9H2,(H,14,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5394 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -2.80431	SlogP: 1.9696	Reactive groups: 0

Topological Properties
Globularity: 0.0101482	Sterimol/B1: 2.37431	Sterimol/B2: 2.3763	Sterimol/B3: 2.80541
Sterimol/B4: 5.64016	Sterimol/L: 19.6563

Surface and Volume Properties
Accessible surface: 526.739	Positive charged surface: 292.73	Negative charged surface: 234.009	Volume: 251.375
Hydrophobic surface: 305.093	Hydrophilic surface: 221.646

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01080411
CHEMSTAR-ZINC02166927