MMsINC Database Search


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

MMsINC code: MMs02497916

Type: Neutral
Formula: C₁₅H₂₂O₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1)CCC

InChI:

InChI=1/C15H22O6/c1-2-3-9-4-6-10(7-5-9)20-15-14(19)13(18)12(17)11(8-16)21-15/h4-7,11-19H,2-3,8H2,1H3/t11-,12+,13+,14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6723 kcal/mol

Physical Properties
Molecular Weight: 298.335 g/mol	logS: -2.30167	SlogP: -0.18223	Reactive groups: 0

Topological Properties
Globularity: 0.0711742	Sterimol/B1: 2.89568	Sterimol/B2: 4.03447	Sterimol/B3: 4.65783
Sterimol/B4: 5.52688	Sterimol/L: 15.7937

Surface and Volume Properties
Accessible surface: 537.193	Positive charged surface: 397.382	Negative charged surface: 139.811	Volume: 282
Hydrophobic surface: 341.62	Hydrophilic surface: 195.573

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.