MMsINC Database Search


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

MMsINC code: MMs02658465

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(C=CC1(C)C)cc1C3Oc4c(ccc(O)c4)C3(O)COc1c2

InChI:

InChI=1/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.128 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -4.29331	SlogP: 3.6971	Reactive groups: 0

Topological Properties
Globularity: 0.0467586	Sterimol/B1: 2.3961	Sterimol/B2: 4.19925	Sterimol/B3: 4.31752
Sterimol/B4: 4.35489	Sterimol/L: 17.0154

Surface and Volume Properties
Accessible surface: 556.062	Positive charged surface: 355.465	Negative charged surface: 200.597	Volume: 309.125
Hydrophobic surface: 400.013	Hydrophilic surface: 156.049

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.