MMsINC Database Search


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MMsINC code: MMs00255576

Type: Neutral
Formula: C₁₂H₁₀N₂O₅

SMILES:

O=C1N(CC(=O)NCC(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C12H10N2O5/c15-9(13-5-10(16)17)6-14-11(18)7-3-1-2-4-8(7)12(14)19/h1-4H,5-6H2,(H,13,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6662 kcal/mol

Physical Properties
Molecular Weight: 262.221 g/mol	logS: -2.10314	SlogP: -0.5166	Reactive groups: 0

Topological Properties
Globularity: 0.0589921	Sterimol/B1: 2.37773	Sterimol/B2: 3.30595	Sterimol/B3: 4.03201
Sterimol/B4: 4.68953	Sterimol/L: 15.9117

Surface and Volume Properties
Accessible surface: 466.928	Positive charged surface: 261.281	Negative charged surface: 205.647	Volume: 223.875
Hydrophobic surface: 234.257	Hydrophilic surface: 232.671

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00255577
ASINEX-ZINC01655960