PUBCHEM-ZINC05497260

MMsINC code: MMs03286813

• Type: Neutral
• Formula: C₂₀H₃₀O₆
• SMILES: O1C2C1C1C(O)(C(O)C(=O)C34C(CCC(C3)C(O)(C4)C)C1(O)C)C2(C)C
• InChI: InChI=1/C20H30O6/c1-16(2)15-11(26-15)12-18(4,24)10-6-5-9-7-19(10,8-17(9,3)23)13(21)14(22)20(12,16)25/h9-12,14-15,22-25H,5-8H2,1-4H3/t9-,10-,11-,12+,14-,15-,17+,18-,19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=204.703 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.454 g/mol
• logS: -1.92541
• SlogP: 0.3929
• Reactive groups: 1

Topological Properties

• Globularity: 0.215229
• Sterimol/B1: 2.47505
• Sterimol/B2: 2.92073
• Sterimol/B3: 5.39076
• Sterimol/B4: 6.2442
• Sterimol/L: 13.3858

Surface and Volume Properties

• Accessible surface: 513.477
• Positive charged surface: 343.855
• Negative charged surface: 169.622
• Volume: 339.5
• Hydrophobic surface: 310.433
• Hydrophilic surface: 203.044

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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