MMsINC Database Search


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

MMsINC code: MMs00278285

Type: Neutral
Formula: C₁₁H₁₁NO₅

SMILES:

O1c2c(OCC1CNC(=O)C(O)=O)cccc2

InChI:

InChI=1/C11H11NO5/c13-10(11(14)15)12-5-7-6-16-8-3-1-2-4-9(8)17-7/h1-4,7H,5-6H2,(H,12,13)(H,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5386 kcal/mol

Physical Properties
Molecular Weight: 237.211 g/mol	logS: -1.80289	SlogP: 0.0272	Reactive groups: 0

Topological Properties
Globularity: 0.0310933	Sterimol/B1: 2.72775	Sterimol/B2: 2.96171	Sterimol/B3: 3.5147
Sterimol/B4: 5.34346	Sterimol/L: 14.808

Surface and Volume Properties
Accessible surface: 446.008	Positive charged surface: 272.029	Negative charged surface: 173.979	Volume: 207
Hydrophobic surface: 272.873	Hydrophilic surface: 173.135

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00278286
ASINEX-ZINC02810485