MMsINC Database Search


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

MMsINC code: MMs02321367

Type: Neutral
Formula: C₁₀H₁₀O₅

SMILES:

O(CC(O)=O)c1ccccc1CC(O)=O

InChI:

InChI=1/C10H10O5/c11-9(12)5-7-3-1-2-4-8(7)15-6-10(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)=38.4885 kcal/mol

Physical Properties
Molecular Weight: 210.185 g/mol	logS: -1.46197	SlogP: 0.77707	Reactive groups: 0

Topological Properties
Globularity: 0.0789668	Sterimol/B1: 2.89591	Sterimol/B2: 3.1758	Sterimol/B3: 3.28059
Sterimol/B4: 7.47537	Sterimol/L: 11.6496

Surface and Volume Properties
Accessible surface: 406.198	Positive charged surface: 242.14	Negative charged surface: 164.058	Volume: 186.25
Hydrophobic surface: 215.508	Hydrophilic surface: 190.69

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02321368
NCID-ZINC01688768