MMsINC Database Search


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

MMsINC code: MMs02313457

Type: Neutral
Formula: C₁₀H₁₀O₅

SMILES:

Oc1cc(ccc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C10H10O5/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7806 kcal/mol

Physical Properties
Molecular Weight: 210.185 g/mol	logS: -1.78639	SlogP: 0.9654	Reactive groups: 0

Topological Properties
Globularity: 0.0124459	Sterimol/B1: 2.3439	Sterimol/B2: 2.43903	Sterimol/B3: 2.71029
Sterimol/B4: 5.12411	Sterimol/L: 13.9133

Surface and Volume Properties
Accessible surface: 416.199	Positive charged surface: 302.574	Negative charged surface: 113.625	Volume: 189.25
Hydrophobic surface: 297.238	Hydrophilic surface: 118.961

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.