MMsINC Database Search


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

MMsINC code: MMs00410650

Type: Neutral
Formula: C₁₁H₇NO₅

SMILES:

O=C1Nc2cc(ccc2C=C1C(O)=O)C(O)=O

InChI:

InChI=1/C11H7NO5/c13-9-7(11(16)17)3-5-1-2-6(10(14)15)4-8(5)12-9/h1-4H,(H,12,13)(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6138 kcal/mol

Physical Properties
Molecular Weight: 233.179 g/mol	logS: -2.19002	SlogP: 0.8049	Reactive groups: 0

Topological Properties
Globularity: 6.72696e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09853	Sterimol/B3: 2.5353
Sterimol/B4: 5.55832	Sterimol/L: 14.2243

Surface and Volume Properties
Accessible surface: 395.506	Positive charged surface: 214.411	Negative charged surface: 181.094	Volume: 191.875
Hydrophobic surface: 144.648	Hydrophilic surface: 250.858

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00410651
ASINEX-ZINC04945635