MMsINC Database Search


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

MMsINC code: MMs01569905

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1c2c(cc(C)c(c2)C)C(=CC1=O)COC(=O)c1cc(OC)ccc1O

InChI:

InChI=1/C20H18O6/c1-11-6-15-13(8-19(22)26-18(15)7-12(11)2)10-25-20(23)16-9-14(24-3)4-5-17(16)21/h4-9,21H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.211 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -5.59293	SlogP: 3.17704	Reactive groups: 0

Topological Properties
Globularity: 0.00692746	Sterimol/B1: 2.41508	Sterimol/B2: 2.51788	Sterimol/B3: 3.12072
Sterimol/B4: 7.86597	Sterimol/L: 17.9257

Surface and Volume Properties
Accessible surface: 605.68	Positive charged surface: 368.063	Negative charged surface: 237.618	Volume: 327.125
Hydrophobic surface: 450.971	Hydrophilic surface: 154.709

Pharmacophoric Properties
Hydrogen bond donors: 1	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.