MMsINC Database Search


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

MMsINC code: MMs02214220

Type: Neutral
Formula: C₁₀H₁₂O₅

SMILES:

O(C)c1c(C(=O)C)c(O)cc(OC)c1O

InChI:

InChI=1/C10H12O5/c1-5(11)8-6(12)4-7(14-2)9(13)10(8)15-3/h4,12-13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4363 kcal/mol

Physical Properties
Molecular Weight: 212.201 g/mol	logS: -1.07401	SlogP: 1.3176	Reactive groups: 0

Topological Properties
Globularity: 0.0594225	Sterimol/B1: 2.33473	Sterimol/B2: 2.70986	Sterimol/B3: 2.71329
Sterimol/B4: 6.98701	Sterimol/L: 11.861

Surface and Volume Properties
Accessible surface: 398.084	Positive charged surface: 304.075	Negative charged surface: 94.0082	Volume: 189.75
Hydrophobic surface: 277.164	Hydrophilic surface: 120.92

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.