MMsINC Database Search


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

MMsINC code: MMs03331866

Type: Neutral
Formula: C₂₀H₂₄O₇

SMILES:

O(C(C(O)c1cc(OC)c(O)cc1)CO)c1ccc(cc1OC)\C=C\CO

InChI:

InChI=1/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.962 kcal/mol

Physical Properties
Molecular Weight: 376.405 g/mol	logS: -2.81373	SlogP: 1.9837	Reactive groups: 0

Topological Properties
Globularity: 0.18829	Sterimol/B1: 2.1027	Sterimol/B2: 3.12979	Sterimol/B3: 7.10542
Sterimol/B4: 8.68173	Sterimol/L: 16.4482

Surface and Volume Properties
Accessible surface: 645.259	Positive charged surface: 462.828	Negative charged surface: 182.431	Volume: 357
Hydrophobic surface: 421.623	Hydrophilic surface: 223.636

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.