MMsINC Database Search


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

MMsINC code: MMs01534144

Type: Neutral
Formula: C₁₀H₁₀O₅

SMILES:

O1c2c(OCC1)cc(cc2OC)C(O)=O

InChI:

InChI=1/C10H10O5/c1-13-7-4-6(10(11)12)5-8-9(7)15-3-2-14-8/h4-5H,2-3H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4984 kcal/mol

Physical Properties
Molecular Weight: 210.185 g/mol	logS: -1.65426	SlogP: 1.1646	Reactive groups: 0

Topological Properties
Globularity: 0.0362329	Sterimol/B1: 2.57422	Sterimol/B2: 2.83722	Sterimol/B3: 2.99756
Sterimol/B4: 7.87893	Sterimol/L: 11.646

Surface and Volume Properties
Accessible surface: 399.497	Positive charged surface: 300.5	Negative charged surface: 98.997	Volume: 181.125
Hydrophobic surface: 276.034	Hydrophilic surface: 123.463

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

MMs01534145
ENAMINE-ZINC04206335