MMsINC Database Search


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

MMsINC code: MMs01799499

Type: Neutral
Formula: C₁₀H₁₀O₅

SMILES:

O(C)c1cc(ccc1OC)C(=O)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2036 kcal/mol

Physical Properties
Molecular Weight: 210.185 g/mol	logS: -1.78639	SlogP: 0.9711	Reactive groups: 0

Topological Properties
Globularity: 0.0192503	Sterimol/B1: 1.9752	Sterimol/B2: 2.37405	Sterimol/B3: 2.39073
Sterimol/B4: 7.53535	Sterimol/L: 12.6328

Surface and Volume Properties
Accessible surface: 404.436	Positive charged surface: 278.182	Negative charged surface: 126.254	Volume: 186.5
Hydrophobic surface: 251.928	Hydrophilic surface: 152.508

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

MMs01799500
IBS-ZINC02197925