MMsINC Database Search


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

MMsINC code: MMs03503307

Type: Neutral
Formula: C₁₈H₂₂O₆

SMILES:

O1C(CCCC(=O)CCC(O)\C=C\c2c(C1=O)c(O)cc(O)c2)C

InChI:

InChI=1/C18H22O6/c1-11-3-2-4-13(19)7-8-14(20)6-5-12-9-15(21)10-16(22)17(12)18(23)24-11/h5-6,9-11,14,20-22H,2-4,7-8H2,1H3/b6-5+/t11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6863 kcal/mol

Physical Properties
Molecular Weight: 334.368 g/mol	logS: -2.4961	SlogP: 2.5504	Reactive groups: 0

Topological Properties
Globularity: 0.0751036	Sterimol/B1: 2.25241	Sterimol/B2: 2.88286	Sterimol/B3: 3.46688
Sterimol/B4: 9.99466	Sterimol/L: 13.8527

Surface and Volume Properties
Accessible surface: 531.7	Positive charged surface: 365.427	Negative charged surface: 166.274	Volume: 314
Hydrophobic surface: 324.281	Hydrophilic surface: 207.419

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.