MMsINC Database Search


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

MMsINC code: MMs03090764

Type: Neutral
Formula: C₁₇H₂₀O₆

SMILES:

O1C2C(CCC(COC(=O)C)C3(O)C=CC(=O)C23C)C(=C)C1=O

InChI:

InChI=1/C17H20O6/c1-9-12-5-4-11(8-22-10(2)18)17(21)7-6-13(19)16(17,3)14(12)23-15(9)20/h6-7,11-12,14,21H,1,4-5,8H2,2-3H3/t11-,12+,14-,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2975 kcal/mol

Physical Properties
Molecular Weight: 320.341 g/mol	logS: -2.19581	SlogP: 0.9336	Reactive groups: 1

Topological Properties
Globularity: 0.214565	Sterimol/B1: 3.31745	Sterimol/B2: 4.35303	Sterimol/B3: 4.38103
Sterimol/B4: 6.84852	Sterimol/L: 13.866

Surface and Volume Properties
Accessible surface: 507.782	Positive charged surface: 290.598	Negative charged surface: 217.184	Volume: 289.375
Hydrophobic surface: 291.298	Hydrophilic surface: 216.484

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.