MMsINC Database Search


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

MMsINC code: MMs03722356

Type: Tautomer
Formula: C₁₈H₂₂O₆

SMILES:

O=C1CCC2C1(CCC(=O)C2CC\C=C\C(=O)CC(=O)C(O)=O)C

InChI:

InChI=1/C18H22O6/c1-18-9-8-14(20)12(13(18)6-7-16(18)22)5-3-2-4-11(19)10-15(21)17(23)24/h2,4,12-13H,3,5-10H2,1H3,(H,23,24)/b4-2+/t12-,13+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8465 kcal/mol

Physical Properties
Molecular Weight: 334.368 g/mol	logS: -1.95278	SlogP: 1.9002	Reactive groups: 1

Topological Properties
Globularity: 0.0618685	Sterimol/B1: 2.36578	Sterimol/B2: 3.38674	Sterimol/B3: 4.65401
Sterimol/B4: 5.43026	Sterimol/L: 19.0735

Surface and Volume Properties
Accessible surface: 578.237	Positive charged surface: 354.051	Negative charged surface: 224.186	Volume: 310
Hydrophobic surface: 321.934	Hydrophilic surface: 256.303

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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:

Parent related molecule:

MMs03722355
PUBCHEM-ZINC06420491