MMsINC Database Search


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

MMsINC code: MMs00024435

Type: Neutral
Formula: C₁₀H₁₀O₆

SMILES:

O(CC(O)=O)c1ccccc1OCC(O)=O

InChI:

InChI=1/C10H10O6/c11-9(12)5-15-7-3-1-2-4-8(7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3915 kcal/mol

Physical Properties
Molecular Weight: 226.184 g/mol	logS: -1.47732	SlogP: 0.6134	Reactive groups: 0

Topological Properties
Globularity: 0.0149526	Sterimol/B1: 2.37376	Sterimol/B2: 2.37635	Sterimol/B3: 2.42082
Sterimol/B4: 7.59479	Sterimol/L: 12.983

Surface and Volume Properties
Accessible surface: 433.366	Positive charged surface: 255.067	Negative charged surface: 178.299	Volume: 195.75
Hydrophobic surface: 217.612	Hydrophilic surface: 215.754

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs00024436
ALFAAESAR-ZINC03894527