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MMsINC code: MMs00570458

Type: Neutral
Formula: C₁₂H₁₀N₂O₆

SMILES:

O=C1N(c2c(N(CC(O)=O)C1=O)cccc2)CC(O)=O

InChI:

InChI=1/C12H10N2O6/c15-9(16)5-13-7-3-1-2-4-8(7)14(6-10(17)18)12(20)11(13)19/h1-4H,5-6H2,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6128 kcal/mol

Physical Properties
Molecular Weight: 278.22 g/mol	logS: -1.7176	SlogP: -0.4646	Reactive groups: 0

Topological Properties
Globularity: 0.0812702	Sterimol/B1: 2.42095	Sterimol/B2: 3.10043	Sterimol/B3: 3.47698
Sterimol/B4: 7.56824	Sterimol/L: 13.5889

Surface and Volume Properties
Accessible surface: 442.349	Positive charged surface: 236.385	Negative charged surface: 205.964	Volume: 229.25
Hydrophobic surface: 177.72	Hydrophilic surface: 264.629

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00570459
CHEMBLOCK-ZINC04697946