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MMsINC code: MMs03786521

Type: Ionized
Formula: C₁₂H₁₀N₂O₆-2

SMILES:

O=C(C(N)C(=O)[O-])c1ccc(cc1)C(=O)C(N)C(=O)[O-]

InChI:

InChI=1/C12H12N2O6/c13-7(11(17)18)9(15)5-1-2-6(4-3-5)10(16)8(14)12(19)20/h1-4,7-8H,13-14H2,(H,17,18)(H,19,20)/p-2/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.242 kcal/mol

Physical Properties
Molecular Weight: 278.22 g/mol	logS: -1.89	SlogP: -3.7936	Reactive groups: 0

Topological Properties
Globularity: 0.0596187	Sterimol/B1: 2.49074	Sterimol/B2: 3.51514	Sterimol/B3: 3.94501
Sterimol/B4: 6.11196	Sterimol/L: 14.1252

Surface and Volume Properties
Accessible surface: 460.567	Positive charged surface: 206.398	Negative charged surface: 254.169	Volume: 231.875
Hydrophobic surface: 136.4	Hydrophilic surface: 324.167

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 4	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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Parent related molecule:

MMs03786520
PUBCHEM-ZINC06535439