MMsINC Database Search


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MMsINC code: MMs00693033

Type: Neutral
Formula: C₁₃H₁₂N₂O₅

SMILES:

Oc1c2nc(N(CC(O)=O)CC(O)=O)ccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7748 kcal/mol

Physical Properties
Molecular Weight: 276.248 g/mol	logS: -1.84182	SlogP: 0.916	Reactive groups: 0

Topological Properties
Globularity: 0.108597	Sterimol/B1: 3.63638	Sterimol/B2: 3.76439	Sterimol/B3: 3.92917
Sterimol/B4: 5.9595	Sterimol/L: 12.9617

Surface and Volume Properties
Accessible surface: 479.144	Positive charged surface: 278.03	Negative charged surface: 195.579	Volume: 237.5
Hydrophobic surface: 228.567	Hydrophilic surface: 250.577

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00693034
CHEMBRIDGE-ZINC01233325