MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02365267

Type: Neutral
Formula: C₁₂H₁₀N₂O₅

SMILES:

O(CC=1NC(=O)NC(=O)C=1)c1ccccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.253 kcal/mol

Physical Properties
Molecular Weight: 262.221 g/mol	logS: -2.52597	SlogP: 0.4869	Reactive groups: 0

Topological Properties
Globularity: 0.0659393	Sterimol/B1: 3.50034	Sterimol/B2: 3.50092	Sterimol/B3: 3.68899
Sterimol/B4: 6.20004	Sterimol/L: 13.6575

Surface and Volume Properties
Accessible surface: 458.502	Positive charged surface: 252.876	Negative charged surface: 205.626	Volume: 221
Hydrophobic surface: 209.857	Hydrophilic surface: 248.645

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02365268
NCID-ZINC01757141