MMsINC Database Search


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

MMsINC code: MMs03286553

Type: Neutral
Formula: C₁₅H₂₀O₆

SMILES:

O1C(O)C2C3(C(CC=C2C=O)C(CC(O)C3O)(C)C)C1=O

InChI:

InChI=1/C15H20O6/c1-14(2)5-8(17)11(18)15-9(14)4-3-7(6-16)10(15)12(19)21-13(15)20/h3,6,8-12,17-19H,4-5H2,1-2H3/t8-,9+,10+,11+,12+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1053 kcal/mol

Physical Properties
Molecular Weight: 296.319 g/mol	logS: -1.3595	SlogP: -0.2389	Reactive groups: 1

Topological Properties
Globularity: 0.391727	Sterimol/B1: 2.58601	Sterimol/B2: 3.81729	Sterimol/B3: 5.29497
Sterimol/B4: 5.56506	Sterimol/L: 11.2171

Surface and Volume Properties
Accessible surface: 449.198	Positive charged surface: 308.309	Negative charged surface: 140.89	Volume: 260.75
Hydrophobic surface: 191.172	Hydrophilic surface: 258.026

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.