MMsINC Database Search


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

MMsINC code: MMs02742037

Type: Neutral
Formula: C₂₀H₂₀O₅

SMILES:

O1CC(c2ccc(O)cc2O)C(=O)c2c1c(CC=C(C)C)c(O)cc2

InChI:

InChI=1/C20H20O5/c1-11(2)3-5-14-17(22)8-7-15-19(24)16(10-25-20(14)15)13-6-4-12(21)9-18(13)23/h3-4,6-9,16,21-23H,5,10H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.822 kcal/mol

Physical Properties
Molecular Weight: 340.375 g/mol	logS: -4.32605	SlogP: 3.67097	Reactive groups: 0

Topological Properties
Globularity: 0.290914	Sterimol/B1: 2.48471	Sterimol/B2: 3.26284	Sterimol/B3: 6.09961
Sterimol/B4: 7.8428	Sterimol/L: 12.4164

Surface and Volume Properties
Accessible surface: 550.958	Positive charged surface: 351.515	Negative charged surface: 199.443	Volume: 320.5
Hydrophobic surface: 371.53	Hydrophilic surface: 179.428

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.