MMsINC Database Search


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

MMsINC code: MMs00482084

Type: Ionized
Formula: C₁₀H₁₁O₅-

SMILES:

O(C)c1cc(OCC(=O)[O-])ccc1CO

InChI:

InChI=1/C10H12O5/c1-14-9-4-8(15-6-10(12)13)3-2-7(9)5-11/h2-4,11H,5-6H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2399 kcal/mol

Physical Properties
Molecular Weight: 211.193 g/mol	logS: -1.51295	SlogP: -0.4174	Reactive groups: 0

Topological Properties
Globularity: 0.034853	Sterimol/B1: 2.05195	Sterimol/B2: 2.95118	Sterimol/B3: 2.95382
Sterimol/B4: 7.19673	Sterimol/L: 12.6522

Surface and Volume Properties
Accessible surface: 421.469	Positive charged surface: 271.629	Negative charged surface: 149.84	Volume: 193.875
Hydrophobic surface: 259.023	Hydrophilic surface: 162.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs00482083
BACHEM-ZINC00156916