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MMsINC code: MMs01479411

Type: Neutral
Formula: C₁₂H₁₄N₂O₅

SMILES:

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

InChI:

InChI=1/C12H14N2O5/c1-2-6-13-11(15)8-19-12(16)9-4-3-5-10(7-9)14(17)18/h3-5,7H,2,6,8H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5257 kcal/mol

Physical Properties
Molecular Weight: 266.253 g/mol	logS: -3.25839	SlogP: 1.2778	Reactive groups: 0

Topological Properties
Globularity: 0.00883216	Sterimol/B1: 2.37569	Sterimol/B2: 2.37604	Sterimol/B3: 4.00489
Sterimol/B4: 4.42405	Sterimol/L: 18.7093

Surface and Volume Properties
Accessible surface: 511.114	Positive charged surface: 288.698	Negative charged surface: 222.416	Volume: 240.375
Hydrophobic surface: 314.8	Hydrophilic surface: 196.314

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.