MMsINC Database Search


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

MMsINC code: MMs02228010

Type: Neutral
Formula: C₁₁H₁₀O₅

SMILES:

O1C(=Cc2c(c(O)c(OC)c(O)c2)C1=O)C

InChI:

InChI=1/C11H10O5/c1-5-3-6-4-7(12)10(15-2)9(13)8(6)11(14)16-5/h3-4,12-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.008 kcal/mol

Physical Properties
Molecular Weight: 222.196 g/mol	logS: -2.11443	SlogP: 1.6376	Reactive groups: 0

Topological Properties
Globularity: 0.0348927	Sterimol/B1: 2.23631	Sterimol/B2: 2.99043	Sterimol/B3: 4.13907
Sterimol/B4: 4.63825	Sterimol/L: 13.0068

Surface and Volume Properties
Accessible surface: 399.616	Positive charged surface: 254.773	Negative charged surface: 144.844	Volume: 196.625
Hydrophobic surface: 258.862	Hydrophilic surface: 140.754

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.