MMsINC Database Search


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MMsINC code: MMs01479391

Type: Neutral
Formula: C₁₃H₁₆N₂O₅

SMILES:

O(C(=O)c1cc([N+](=O)[O-])ccc1)CC(=O)NCCCC

InChI:

InChI=1/C13H16N2O5/c1-2-3-7-14-12(16)9-20-13(17)10-5-4-6-11(8-10)15(18)19/h4-6,8H,2-3,7,9H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5408 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -3.77361	SlogP: 1.6679	Reactive groups: 0

Topological Properties
Globularity: 0.00868039	Sterimol/B1: 2.3756	Sterimol/B2: 2.37599	Sterimol/B3: 3.8126
Sterimol/B4: 4.65133	Sterimol/L: 19.9287

Surface and Volume Properties
Accessible surface: 543.127	Positive charged surface: 318.092	Negative charged surface: 225.035	Volume: 257.125
Hydrophobic surface: 345.913	Hydrophilic surface: 197.214

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.