MMsINC Database Search


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MMsINC code: MMs03031208

Type: Neutral
Formula: C₁₃H₁₂N₂O₅

SMILES:

O=C1NC(=O)CCC1NC(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C13H12N2O5/c16-10-6-5-9(12(18)15-10)14-11(17)7-3-1-2-4-8(7)13(19)20/h1-4,9H,5-6H2,(H,14,17)(H,19,20)(H,15,16,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2302 kcal/mol

Physical Properties
Molecular Weight: 276.248 g/mol	logS: -2.29282	SlogP: -0.0802	Reactive groups: 0

Topological Properties
Globularity: 0.0729768	Sterimol/B1: 2.5368	Sterimol/B2: 3.02018	Sterimol/B3: 3.89155
Sterimol/B4: 7.25284	Sterimol/L: 14.5134

Surface and Volume Properties
Accessible surface: 468.191	Positive charged surface: 274.51	Negative charged surface: 193.681	Volume: 235.375
Hydrophobic surface: 245.841	Hydrophilic surface: 222.35

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03031209
PUBCHEM-ZINC03640806