PUBCHEM-ZINC00487733

MMsINC code: MMs02692155

• Type: Neutral
• Formula: C₂₀H₂₆O₅
• SMILES: O1C2C3C(C)(C(=O)CCC3(C)C(O)(CCc3ccoc3)C(C2)C)C1=O
• InChI: InChI=1/C20H26O5/c1-12-10-14-16-18(2,7-5-15(21)19(16,3)17(22)25-14)20(12,23)8-4-13-6-9-24-11-13/h6,9,11-12,14,16,23H,4-5,7-8,10H2,1-3H3/t12-,14-,16+,18-,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=140.899 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.423 g/mol
• logS: -3.20551
• SlogP: 2.90017
• Reactive groups: 0

Topological Properties

• Globularity: 0.241288
• Sterimol/B1: 2.44952
• Sterimol/B2: 3.35547
• Sterimol/B3: 5.8661
• Sterimol/B4: 8.12018
• Sterimol/L: 14.283

Surface and Volume Properties

• Accessible surface: 531.325
• Positive charged surface: 287.832
• Negative charged surface: 243.493
• Volume: 324
• Hydrophobic surface: 354.338
• Hydrophilic surface: 176.987

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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