MMsINC Database Search


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

MMsINC code: MMs03462780

Type: Neutral
Formula: C₁₉H₂₂O₆

SMILES:

O1c2c(c3OC(=O)C=Cc3cc2)C(OC(=O)CC(C)C)C(O)C1(C)C

InChI:

InChI=1/C19H22O6/c1-10(2)9-14(21)24-17-15-12(25-19(3,4)18(17)22)7-5-11-6-8-13(20)23-16(11)15/h5-8,10,17-18,22H,9H2,1-4H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3774 kcal/mol

Physical Properties
Molecular Weight: 346.379 g/mol	logS: -5.0434	SlogP: 2.8766	Reactive groups: 1

Topological Properties
Globularity: 0.0812348	Sterimol/B1: 3.48218	Sterimol/B2: 3.66777	Sterimol/B3: 4.62147
Sterimol/B4: 8.39213	Sterimol/L: 14.3966

Surface and Volume Properties
Accessible surface: 574.737	Positive charged surface: 360.547	Negative charged surface: 214.19	Volume: 324.375
Hydrophobic surface: 400.141	Hydrophilic surface: 174.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.