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MMsINC code: MMs01995289

Type: Neutral
Formula: C₁₃H₁₆N₂O₇

SMILES:

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

InChI:

InChI=1/C13H16N2O7/c16-7-10(14-11(17)5-6-12(18)19)13(20)8-1-3-9(4-2-8)15(21)22/h1-4,10,13,16,20H,5-7H2,(H,14,17)(H,18,19)/t10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1258 kcal/mol

Physical Properties
Molecular Weight: 312.278 g/mol	logS: -1.67584	SlogP: 0.0656	Reactive groups: 0

Topological Properties
Globularity: 0.127995	Sterimol/B1: 2.36783	Sterimol/B2: 4.63556	Sterimol/B3: 5.64793
Sterimol/B4: 6.45089	Sterimol/L: 13.8295

Surface and Volume Properties
Accessible surface: 531.42	Positive charged surface: 296.715	Negative charged surface: 234.705	Volume: 269.625
Hydrophobic surface: 239.611	Hydrophilic surface: 291.809

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs01995290
IFLAB-ZINC02697419