PUBCHEM-ZINC04098163

MMsINC code: MMs03090833

• Type: Neutral
• Formula: C₁₉H₂₆O₇
• SMILES: O1C2(CC(OC(=O)C(C)C)C3C(OC(=O)C3=C)\C=C(/C)\C1(O)CC2O)C
• InChI: InChI=1/C19H26O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,9,12-15,20,23H,4,7-8H2,1-3,5H3/b10-6-/t12-,13-,14+,15+,18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=98.774 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.41 g/mol
• logS: -2.57364
• SlogP: 1.2305
• Reactive groups: 0

Topological Properties

• Globularity: 0.190092
• Sterimol/B1: 3.20796
• Sterimol/B2: 4.14344
• Sterimol/B3: 5.22228
• Sterimol/B4: 6.89527
• Sterimol/L: 14.3484

Surface and Volume Properties

• Accessible surface: 576.407
• Positive charged surface: 366.849
• Negative charged surface: 209.558
• Volume: 338.25
• Hydrophobic surface: 335.836
• Hydrophilic surface: 240.571

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1