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MMsINC code: MMs02851401

Type: Neutral
Formula: C₁₁H₁₄N₂O₆

SMILES:

OC(C(NC(=O)CO)CO)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C11H14N2O6/c14-5-9(12-10(16)6-15)11(17)7-1-3-8(4-2-7)13(18)19/h1-4,9,11,14-15,17H,5-6H2,(H,12,16)/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7989 kcal/mol

Physical Properties
Molecular Weight: 270.241 g/mol	logS: -1.71362	SlogP: -0.8069	Reactive groups: 0

Topological Properties
Globularity: 0.165531	Sterimol/B1: 2.6699	Sterimol/B2: 2.83166	Sterimol/B3: 4.22776
Sterimol/B4: 7.41269	Sterimol/L: 12.5816

Surface and Volume Properties
Accessible surface: 466.046	Positive charged surface: 270.542	Negative charged surface: 195.504	Volume: 230.875
Hydrophobic surface: 225.975	Hydrophilic surface: 240.071

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.