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MMsINC code: MMs00741890

Type: Ionized
Formula: C₁₃H₁₅N₂O₈-

SMILES:

O1C(C)C(O)C(O)C(O)C1Nc1cc(cc([N+](=O)[O-])c1)C(=O)[O-]

InChI:

InChI=1/C13H16N2O8/c1-5-9(16)10(17)11(18)12(23-5)14-7-2-6(13(19)20)3-8(4-7)15(21)22/h2-5,9-12,14,16-18H,1H3,(H,19,20)/p-1/t5-,9-,10-,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2846 kcal/mol

Physical Properties
Molecular Weight: 327.269 g/mol	logS: -2.09322	SlogP: -1.8023	Reactive groups: 0

Topological Properties
Globularity: 0.0652441	Sterimol/B1: 2.86585	Sterimol/B2: 3.31774	Sterimol/B3: 3.58806
Sterimol/B4: 7.23996	Sterimol/L: 14.3844

Surface and Volume Properties
Accessible surface: 508.285	Positive charged surface: 247.689	Negative charged surface: 260.596	Volume: 266.375
Hydrophobic surface: 187.552	Hydrophilic surface: 320.733

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 5

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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Parent related molecule:

MMs00741889
CHEMBRIDGE-ZINC02930779