MMsINC Database Search


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

MMsINC code: MMs00002793

Type: Neutral
Formula: C₈H₈O₅

SMILES:

Oc1c(O)cc(cc1O)C(OC)=O

InChI:

InChI=1/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6524 kcal/mol

Physical Properties
Molecular Weight: 184.147 g/mol	logS: -0.68076	SlogP: 0.59	Reactive groups: 0

Topological Properties
Globularity: 0.0196141	Sterimol/B1: 2.39801	Sterimol/B2: 2.43697	Sterimol/B3: 4.10401
Sterimol/B4: 4.15356	Sterimol/L: 11.639

Surface and Volume Properties
Accessible surface: 365.996	Positive charged surface: 249.877	Negative charged surface: 116.119	Volume: 156.75
Hydrophobic surface: 182.262	Hydrophilic surface: 183.734

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: no related molecules available.