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MMsINC code: MMs03783266

Type: Ionized
Formula: C₁₂H₁₀N₂O₈-2

SMILES:

Oc1cc([N+](=O)[O-])ccc1C(=O)NC(CCC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C12H12N2O8/c15-9-5-6(14(21)22)1-2-7(9)11(18)13-8(12(19)20)3-4-10(16)17/h1-2,5,8,15H,3-4H2,(H,13,18)(H,16,17)(H,19,20)/p-2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0295 kcal/mol

Physical Properties
Molecular Weight: 310.218 g/mol	logS: -2.55556	SlogP: -2.3212	Reactive groups: 0

Topological Properties
Globularity: 0.0986723	Sterimol/B1: 3.40286	Sterimol/B2: 3.7884	Sterimol/B3: 4.36101
Sterimol/B4: 6.21002	Sterimol/L: 14.9958

Surface and Volume Properties
Accessible surface: 502.933	Positive charged surface: 193.672	Negative charged surface: 309.261	Volume: 247.125
Hydrophobic surface: 176.393	Hydrophilic surface: 326.54

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

MMs03783265
PUBCHEM-ZINC06525286