NCID-ZINC05759409

MMsINC code: MMs02495386

• Type: Neutral
• Formula: C₁₉H₂₆O₆
• SMILES: O1C2C3C(C4(C(C2)C(CC(O)C4=O)C)C)C(O)C(=O)C(C3CC1=O)C
• InChI: InChI=1/C19H26O6/c1-7-4-11(20)18(24)19(3)10(7)6-12-14-9(5-13(21)25-12)8(2)16(22)17(23)15(14)19/h7-12,14-15,17,20,23H,4-6H2,1-3H3/t7-,8-,9-,10+,11+,12-,14+,15+,17+,19-/m0/s1

Potential Energy
Epot(MMFF94)=122.068 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.411 g/mol
• logS: -2.2014
• SlogP: 0.7262
• Reactive groups: 0

Topological Properties

• Globularity: 0.317954
• Sterimol/B1: 2.9012
• Sterimol/B2: 2.90755
• Sterimol/B3: 5.29931
• Sterimol/B4: 7.19242
• Sterimol/L: 11.6857

Surface and Volume Properties

• Accessible surface: 506.529
• Positive charged surface: 323.256
• Negative charged surface: 183.273
• Volume: 317
• Hydrophobic surface: 258.766
• Hydrophilic surface: 247.763

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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