MMsINC Database Search


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MMsINC code: MMs02991567

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

OC1CCCCC1NC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H16N2O4/c16-12-4-2-1-3-11(12)14-13(17)9-5-7-10(8-6-9)15(18)19/h5-8,11-12,16H,1-4H2,(H,14,17)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5246 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -3.07462	SlogP: 1.6281	Reactive groups: 0

Topological Properties
Globularity: 0.113122	Sterimol/B1: 2.64797	Sterimol/B2: 4.01492	Sterimol/B3: 4.35765
Sterimol/B4: 5.44925	Sterimol/L: 14.4665

Surface and Volume Properties
Accessible surface: 470.689	Positive charged surface: 259.547	Negative charged surface: 211.142	Volume: 240.625
Hydrophobic surface: 312.937	Hydrophilic surface: 157.752

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.