MMsINC Database Search


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

MMsINC code: MMs01321180

Type: Neutral
Formula: C₁₁H₁₀O₅

SMILES:

O1CCC(OC(=O)c2ccccc2O)C1=O

InChI:

InChI=1/C11H10O5/c12-8-4-2-1-3-7(8)10(13)16-9-5-6-15-11(9)14/h1-4,9,12H,5-6H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0353 kcal/mol

Physical Properties
Molecular Weight: 222.196 g/mol	logS: -2.16344	SlogP: 0.8645	Reactive groups: 0

Topological Properties
Globularity: 0.0514651	Sterimol/B1: 2.54123	Sterimol/B2: 3.2253	Sterimol/B3: 3.45952
Sterimol/B4: 5.88308	Sterimol/L: 13.2043

Surface and Volume Properties
Accessible surface: 417.163	Positive charged surface: 250.375	Negative charged surface: 166.788	Volume: 195.625
Hydrophobic surface: 282.84	Hydrophilic surface: 134.323

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.