MMsINC Database Search


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

MMsINC code: MMs03089620

Type: Neutral
Formula: C₁₈H₁₈O₇

SMILES:

O1C2CC(O)=C(C(=O)C)C(=O)C2(c2c1c(C(=O)C)c(O)c(C)c2O)C

InChI:

InChI=1/C18H18O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h10,21-23H,5H2,1-4H3/t10-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.144 kcal/mol

Physical Properties
Molecular Weight: 346.335 g/mol	logS: -2.33461	SlogP: 2.00142	Reactive groups: 1

Topological Properties
Globularity: 0.071933	Sterimol/B1: 2.18611	Sterimol/B2: 3.7208	Sterimol/B3: 3.99105
Sterimol/B4: 7.81434	Sterimol/L: 14.5051

Surface and Volume Properties
Accessible surface: 528.93	Positive charged surface: 315.261	Negative charged surface: 213.669	Volume: 300.125
Hydrophobic surface: 331.421	Hydrophilic surface: 197.509

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.