MMsINC Database Search


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

MMsINC code: MMs02322065

Type: Neutral
Formula: C₁₁H₇NO₅

SMILES:

Oc1cc(N2C(=O)C=CC2=O)ccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1776 kcal/mol

Physical Properties
Molecular Weight: 233.179 g/mol	logS: -2.1304	SlogP: 0.5198	Reactive groups: 1

Topological Properties
Globularity: 0.00286886	Sterimol/B1: 2.11756	Sterimol/B2: 2.21575	Sterimol/B3: 2.77821
Sterimol/B4: 5.35479	Sterimol/L: 13.12

Surface and Volume Properties
Accessible surface: 400.384	Positive charged surface: 200.203	Negative charged surface: 200.181	Volume: 191.125
Hydrophobic surface: 189.665	Hydrophilic surface: 210.719

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

MMs02322066
NCID-ZINC01689596