PUBCHEM-ZINC05132537

MMsINC code: MMs03207494

• Type: Neutral
• Formula: C₂₀H₂₆O₇
• SMILES: O1C2(CC(OC(=O)\C(=C/C)\C)C3C(OC(=O)C3=C)\C=C(\C)/C1(O)CC2O)C
• InChI: InChI=1/C20H26O7/c1-6-10(2)17(22)26-14-8-19(5)15(21)9-20(24,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h6-7,13-16,21,24H,4,8-9H2,1-3,5H3/b10-6-,11-7+/t13-,14-,15+,16+,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=196.932 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.421 g/mol
• logS: -3.00632
• SlogP: 1.5407
• Reactive groups: 0

Topological Properties

• Globularity: 0.391117
• Sterimol/B1: 2.63144
• Sterimol/B2: 2.73817
• Sterimol/B3: 6.07032
• Sterimol/B4: 8.26348
• Sterimol/L: 12.5628

Surface and Volume Properties

• Accessible surface: 570.218
• Positive charged surface: 342.081
• Negative charged surface: 228.137
• Volume: 347.5
• Hydrophobic surface: 322.103
• Hydrophilic surface: 248.115

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