MMsINC Database Search


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

MMsINC code: MMs02864422

Type: Neutral
Formula: C₂₁H₂₄O₇

SMILES:

O1c2cc(ccc2OC1)C(CC(OCC)=O)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C21H24O7/c1-5-26-20(22)11-15(13-6-7-16-17(8-13)28-12-27-16)14-9-18(23-2)21(25-4)19(10-14)24-3/h6-10,15H,5,11-12H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.252 kcal/mol

Physical Properties
Molecular Weight: 388.416 g/mol	logS: -3.78591	SlogP: 3.5262	Reactive groups: 1

Topological Properties
Globularity: 0.268416	Sterimol/B1: 2.4385	Sterimol/B2: 4.2402	Sterimol/B3: 6.76733
Sterimol/B4: 9.8698	Sterimol/L: 16.6641

Surface and Volume Properties
Accessible surface: 672.097	Positive charged surface: 534.932	Negative charged surface: 137.165	Volume: 366.75
Hydrophobic surface: 546.186	Hydrophilic surface: 125.911

Pharmacophoric Properties
Hydrogen bond donors: 0	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.