MMsINC Database Search


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

MMsINC code: MMs02482779

Type: Neutral
Formula: C₁₇H₂₀O₅

SMILES:

O1C23C1CCC(C)C2(C)C(OC(=O)C)c1c(occ1C)C3=O

InChI:

InChI=1/C17H20O5/c1-8-7-20-13-12(8)15(21-10(3)18)16(4)9(2)5-6-11-17(16,22-11)14(13)19/h7,9,11,15H,5-6H2,1-4H3/t9-,11-,15-,16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7932 kcal/mol

Physical Properties
Molecular Weight: 304.342 g/mol	logS: -3.97871	SlogP: 3.05782	Reactive groups: 1

Topological Properties
Globularity: 0.303387	Sterimol/B1: 3.17773	Sterimol/B2: 4.50245	Sterimol/B3: 4.96658
Sterimol/B4: 6.03483	Sterimol/L: 11.9928

Surface and Volume Properties
Accessible surface: 492.011	Positive charged surface: 282.96	Negative charged surface: 209.051	Volume: 281.875
Hydrophobic surface: 375.476	Hydrophilic surface: 116.535

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.