MMsINC Database Search


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

MMsINC code: MMs03032578

Type: Neutral
Formula: C₂₁H₂₀O₇

SMILES:

O1c2c(C=C(c3ccc(O)cc3O)C1=O)c(OC)c1CCC(Oc1c2)(CO)C

InChI:

InChI=1/C21H20O7/c1-21(10-22)6-5-13-18(28-21)9-17-15(19(13)26-2)8-14(20(25)27-17)12-4-3-11(23)7-16(12)24/h3-4,7-9,22-24H,5-6,10H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.157 kcal/mol

Physical Properties
Molecular Weight: 384.384 g/mol	logS: -4.43566	SlogP: 2.64197	Reactive groups: 0

Topological Properties
Globularity: 0.0596274	Sterimol/B1: 2.41163	Sterimol/B2: 3.95145	Sterimol/B3: 4.90028
Sterimol/B4: 6.32783	Sterimol/L: 18.413

Surface and Volume Properties
Accessible surface: 619.587	Positive charged surface: 422.429	Negative charged surface: 197.157	Volume: 343.25
Hydrophobic surface: 397.21	Hydrophilic surface: 222.377

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.