MMsINC Database Search


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

MMsINC code: MMs03912432

Type: Neutral
Formula: C₉H₁₀O₅

SMILES:

O(C)c1cc(O)c(cc1O)C(OC)=O

InChI:

InChI=1/C9H10O5/c1-13-8-4-6(10)5(3-7(8)11)9(12)14-2/h3-4,10-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7359 kcal/mol

Physical Properties
Molecular Weight: 198.174 g/mol	logS: -1.09309	SlogP: 0.893	Reactive groups: 0

Topological Properties
Globularity: 0.0188414	Sterimol/B1: 2.30246	Sterimol/B2: 2.44659	Sterimol/B3: 3.87776
Sterimol/B4: 4.89762	Sterimol/L: 13.3121

Surface and Volume Properties
Accessible surface: 394.318	Positive charged surface: 298.277	Negative charged surface: 96.0415	Volume: 175.375
Hydrophobic surface: 259.522	Hydrophilic surface: 134.796

Pharmacophoric Properties
Hydrogen bond donors: 2	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.