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MMsINC code: MMs02355461

Type: Neutral
Formula: C₁₂H₁₄N₂O₅

SMILES:

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

InChI:

InChI=1/C12H14N2O5/c15-11(16)3-1-2-8-13-12(17)9-4-6-10(7-5-9)14(18)19/h4-7H,1-3,8H2,(H,13,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0688 kcal/mol

Physical Properties
Molecular Weight: 266.253 g/mol	logS: -2.60254	SlogP: 1.5795	Reactive groups: 0

Topological Properties
Globularity: 0.0101891	Sterimol/B1: 2.37422	Sterimol/B2: 2.37663	Sterimol/B3: 2.67409
Sterimol/B4: 5.49542	Sterimol/L: 18.5883

Surface and Volume Properties
Accessible surface: 496.844	Positive charged surface: 266.687	Negative charged surface: 230.157	Volume: 238.125
Hydrophobic surface: 274.821	Hydrophilic surface: 222.023

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

MMs02355462
NCID-ZINC01732836