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MMsINC code: MMs03786516

Type: Neutral
Formula: C₁₂H₁₂N₂O₆

SMILES:

OC(=O)C(N)C(=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)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.103 kcal/mol

Physical Properties
Molecular Weight: 280.236 g/mol	logS: -1.3691	SlogP: -1.1242	Reactive groups: 0

Topological Properties
Globularity: 0.0955336	Sterimol/B1: 2.447	Sterimol/B2: 3.63931	Sterimol/B3: 3.91577
Sterimol/B4: 5.63371	Sterimol/L: 13.833

Surface and Volume Properties
Accessible surface: 467.253	Positive charged surface: 267.775	Negative charged surface: 199.478	Volume: 237
Hydrophobic surface: 126.067	Hydrophilic surface: 341.186

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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

MMs03786517
PUBCHEM-ZINC06535435