MMsINC Database Search


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

MMsINC code: MMs03418856

Type: Neutral
Formula: C₂₁H₂₄O₅

SMILES:

O1CC(Cc2c1cc(O)c(CC=C(C)C)c2OC)c1ccc(O)cc1O

InChI:

InChI=1/C21H24O5/c1-12(2)4-6-16-19(24)10-20-17(21(16)25-3)8-13(11-26-20)15-7-5-14(22)9-18(15)23/h4-5,7,9-10,13,22-24H,6,8,11H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.188 kcal/mol

Physical Properties
Molecular Weight: 356.418 g/mol	logS: -4.10655	SlogP: 4.03934	Reactive groups: 0

Topological Properties
Globularity: 0.0908164	Sterimol/B1: 2.49467	Sterimol/B2: 2.81409	Sterimol/B3: 5.40454
Sterimol/B4: 7.54364	Sterimol/L: 16.9541

Surface and Volume Properties
Accessible surface: 603.266	Positive charged surface: 417.55	Negative charged surface: 185.716	Volume: 344.625
Hydrophobic surface: 441.482	Hydrophilic surface: 161.784

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.