MMsINC Database Search


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MMsINC code: MMs03541231

Type: Neutral
Formula: C₁₃H₁₂N₂O₅

SMILES:

O=C1N(C(=O)c2ccccc2C(O)=O)C(=O)CCC1N

InChI:

InChI=1/C13H12N2O5/c14-9-5-6-10(16)15(12(9)18)11(17)7-3-1-2-4-8(7)13(19)20/h1-4,9H,5-6,14H2,(H,19,20)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7429 kcal/mol

Physical Properties
Molecular Weight: 276.248 g/mol	logS: -2.09293	SlogP: 0.0013	Reactive groups: 0

Topological Properties
Globularity: 0.127989	Sterimol/B1: 2.50809	Sterimol/B2: 3.05271	Sterimol/B3: 4.3749
Sterimol/B4: 7.00264	Sterimol/L: 13.0056

Surface and Volume Properties
Accessible surface: 449.818	Positive charged surface: 279.953	Negative charged surface: 169.865	Volume: 233.25
Hydrophobic surface: 243.385	Hydrophilic surface: 206.433

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03541232
PUBCHEM-ZINC06095176