MMsINC Database Search


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

MMsINC code: MMs02765915

Type: Neutral
Formula: C₁₅H₁₆O₆

SMILES:

O1C2C3OC(=O)C45OC4CC(O)(C(C2C(C)=C)C1=O)C35C

InChI:

InChI=1/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10-,13-,14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.239 kcal/mol

Physical Properties
Molecular Weight: 292.287 g/mol	logS: -2.22409	SlogP: -0.062	Reactive groups: 1

Topological Properties
Globularity: 0.347147	Sterimol/B1: 3.61387	Sterimol/B2: 4.2885	Sterimol/B3: 4.56577
Sterimol/B4: 4.65963	Sterimol/L: 11.2231

Surface and Volume Properties
Accessible surface: 440.409	Positive charged surface: 233.235	Negative charged surface: 207.174	Volume: 251.125
Hydrophobic surface: 230.228	Hydrophilic surface: 210.181

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 8

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.