MMsINC Database Search


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

MMsINC code: MMs00528745

Type: Neutral
Formula: C₁₁H₁₁NO₄

SMILES:

OC(=O)C(=O)c1ccccc1NC(=O)CC

InChI:

InChI=1/C11H11NO4/c1-2-9(13)12-8-6-4-3-5-7(8)10(14)11(15)16/h3-6H,2H2,1H3,(H,12,13)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5617 kcal/mol

Physical Properties
Molecular Weight: 221.212 g/mol	logS: -2.09685	SlogP: 1.3024	Reactive groups: 0

Topological Properties
Globularity: 0.027633	Sterimol/B1: 2.53983	Sterimol/B2: 3.12654	Sterimol/B3: 4.63275
Sterimol/B4: 5.73823	Sterimol/L: 12.593

Surface and Volume Properties
Accessible surface: 418.336	Positive charged surface: 251.154	Negative charged surface: 167.181	Volume: 197.625
Hydrophobic surface: 239.418	Hydrophilic surface: 178.918

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00528746
CHEMBLOCK-ZINC01769934