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MMsINC code: MMs02893327

Type: Neutral
Formula: C₁₃H₁₆N₂O₆

SMILES:

Oc1ccc(cc1[N+](=O)[O-])CC(NC(=O)C)C(OCC)=O

InChI:

InChI=1/C13H16N2O6/c1-3-21-13(18)10(14-8(2)16)6-9-4-5-12(17)11(7-9)15(19)20/h4-5,7,10,17H,3,6H2,1-2H3,(H,14,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1765 kcal/mol

Physical Properties
Molecular Weight: 296.279 g/mol	logS: -2.7635	SlogP: 0.91067	Reactive groups: 0

Topological Properties
Globularity: 0.0546314	Sterimol/B1: 3.01548	Sterimol/B2: 3.08957	Sterimol/B3: 3.57423
Sterimol/B4: 8.22161	Sterimol/L: 14.864

Surface and Volume Properties
Accessible surface: 523.124	Positive charged surface: 307.753	Negative charged surface: 215.372	Volume: 260.75
Hydrophobic surface: 317.354	Hydrophilic surface: 205.77

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.