MMsINC Database Search


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

MMsINC code: MMs03519749

Type: Neutral
Formula: C₁₅H₂₂O₆

SMILES:

O1C2C3(C(=CC(=O)C12C(O)(CO)CO)CCC(O)C3C)C

InChI:

InChI=1/C15H22O6/c1-8-10(18)4-3-9-5-11(19)15(14(20,6-16)7-17)12(21-15)13(8,9)2/h5,8,10,12,16-18,20H,3-4,6-7H2,1-2H3/t8-,10+,12+,13+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.887 kcal/mol

Physical Properties
Molecular Weight: 298.335 g/mol	logS: -0.66178	SlogP: -0.8541	Reactive groups: 1

Topological Properties
Globularity: 0.155891	Sterimol/B1: 2.16021	Sterimol/B2: 3.08805	Sterimol/B3: 4.55465
Sterimol/B4: 6.95563	Sterimol/L: 13.923

Surface and Volume Properties
Accessible surface: 480.116	Positive charged surface: 339.751	Negative charged surface: 140.365	Volume: 273.625
Hydrophobic surface: 252.262	Hydrophilic surface: 227.854

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.