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MMsINC code: MMs02331570

Type: Neutral
Formula: C₁₆H₁₆N₂O₆

SMILES:

O(CC(O)CNc1ccc(cc1)C(O)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O6/c19-14(9-17-12-3-1-11(2-4-12)16(20)21)10-24-15-7-5-13(6-8-15)18(22)23/h1-8,14,17,19H,9-10H2,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.525 kcal/mol

Physical Properties
Molecular Weight: 332.312 g/mol	logS: -3.58315	SlogP: 2.1448	Reactive groups: 0

Topological Properties
Globularity: 0.0105968	Sterimol/B1: 2.1315	Sterimol/B2: 3.11652	Sterimol/B3: 3.55384
Sterimol/B4: 5.41251	Sterimol/L: 20.4972

Surface and Volume Properties
Accessible surface: 581.087	Positive charged surface: 306.13	Negative charged surface: 274.957	Volume: 292.75
Hydrophobic surface: 340.832	Hydrophilic surface: 240.255

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

MMs02331571
NCID-ZINC01702187