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MMsINC code: MMs00560930

Type: Neutral
Formula: C₁₂H₁₂N₂O₆

SMILES:

OC(=O)CNC(=O)c1cc(ccc1)C(=O)NCC(O)=O

InChI:

InChI=1/C12H12N2O6/c15-9(16)5-13-11(19)7-2-1-3-8(4-7)12(20)14-6-10(17)18/h1-4H,5-6H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4528 kcal/mol

Physical Properties
Molecular Weight: 280.236 g/mol	logS: -1.66882	SlogP: -0.6846	Reactive groups: 0

Topological Properties
Globularity: 0.00511741	Sterimol/B1: 2.37419	Sterimol/B2: 2.37625	Sterimol/B3: 2.56382
Sterimol/B4: 5.78075	Sterimol/L: 18.6776

Surface and Volume Properties
Accessible surface: 498.405	Positive charged surface: 281.027	Negative charged surface: 217.379	Volume: 237.625
Hydrophobic surface: 201.215	Hydrophilic surface: 297.19

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs00560931
CHEMBLOCK-ZINC04601717