MMsINC Database Search


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

MMsINC code: MMs00744352

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O1c2c(C3=C(CCC3)C1=O)c(OCC(=O)C)cc(OCC(=O)C)c2

InChI:

InChI=1/C18H18O6/c1-10(19)8-22-12-6-15(23-9-11(2)20)17-13-4-3-5-14(13)18(21)24-16(17)7-12/h6-7H,3-5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5465 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -4.30971	SlogP: 2.4787	Reactive groups: 1

Topological Properties
Globularity: 0.0213605	Sterimol/B1: 2.63176	Sterimol/B2: 2.86368	Sterimol/B3: 6.49783
Sterimol/B4: 7.01696	Sterimol/L: 15.8671

Surface and Volume Properties
Accessible surface: 568.495	Positive charged surface: 365.581	Negative charged surface: 202.914	Volume: 300.875
Hydrophobic surface: 426.019	Hydrophilic surface: 142.476

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.