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MMsINC code: MMs00354887

Type: Neutral
Formula: C₁₄H₁₆N₂O₅

SMILES:

OC(=O)C1CCCCC1C(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H16N2O5/c17-13(11-3-1-2-4-12(11)14(18)19)15-9-5-7-10(8-6-9)16(20)21/h5-8,11-12H,1-4H2,(H,15,17)(H,18,19)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7459 kcal/mol

Physical Properties
Molecular Weight: 292.291 g/mol	logS: -3.46882	SlogP: 2.4243	Reactive groups: 0

Topological Properties
Globularity: 0.0731663	Sterimol/B1: 2.28877	Sterimol/B2: 3.0697	Sterimol/B3: 4.35763
Sterimol/B4: 6.46069	Sterimol/L: 15.7871

Surface and Volume Properties
Accessible surface: 503.525	Positive charged surface: 284.274	Negative charged surface: 219.251	Volume: 257.375
Hydrophobic surface: 319.591	Hydrophilic surface: 183.934

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00354888
ASINEX-ZINC04596891