MMsINC Database Search


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

MMsINC code: MMs01890027

Type: Neutral
Formula: C₁₁H₇NO₄

SMILES:

O=C1N(c2ccccc2C(O)=O)C(=O)C=C1

InChI:

InChI=1/C11H7NO4/c13-9-5-6-10(14)12(9)8-4-2-1-3-7(8)11(15)16/h1-6H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6725 kcal/mol

Physical Properties
Molecular Weight: 217.18 g/mol	logS: -2.49235	SlogP: 0.8142	Reactive groups: 1

Topological Properties
Globularity: 0.131334	Sterimol/B1: 3.60673	Sterimol/B2: 3.99139	Sterimol/B3: 3.99485
Sterimol/B4: 5.90709	Sterimol/L: 11.2706

Surface and Volume Properties
Accessible surface: 390.94	Positive charged surface: 183.3	Negative charged surface: 207.64	Volume: 185
Hydrophobic surface: 237.67	Hydrophilic surface: 153.27

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01890028
IBS-ZINC04729531