PUBCHEM-ZINC06420491

MMsINC code: MMs03722355

• Type: Neutral
• Formula: C₁₈H₂₂O₆
• SMILES: O=C1CCC2C1(CCC(=O)C2CC\C=C\C(\O)=C\C(=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/h2,4,10,12-13,19H,3,5-9H2,1H3,(H,23,24)/b4-2+,11-10-/t12-,13+,18-/m1/s1

Potential Energy
Epot(MMFF94)=71.0485 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.368 g/mol
• logS: -1.91941
• SlogP: 2.3829
• Reactive groups: 1

Topological Properties

• Globularity: 0.0669044
• Sterimol/B1: 2.44221
• Sterimol/B2: 3.81156
• Sterimol/B3: 5.00063
• Sterimol/B4: 5.12974
• Sterimol/L: 18.9249

Surface and Volume Properties

• Accessible surface: 570.409
• Positive charged surface: 342.92
• Negative charged surface: 227.49
• Volume: 309.25
• Hydrophobic surface: 319.455
• Hydrophilic surface: 250.954

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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