PUBCHEM-ZINC05132486

MMsINC code: MMs03207440

• Type: Neutral
• Formula: C₂₀H₂₄O₇
• SMILES: O1C/2=CC(=O)C1(C)C(O)C(OC(=O)CC(C)C)C1C(OC(=O)C1=C)\C=C\2/C
• InChI: InChI=1/C20H24O7/c1-9(2)6-15(22)26-17-16-11(4)19(24)25-13(16)7-10(3)12-8-14(21)20(5,27-12)18(17)23/h7-9,13,16-18,23H,4,6H2,1-3,5H3/b10-7-/t13-,16+,17+,18-,20+/m1/s1

Potential Energy
Epot(MMFF94)=134.03 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.405 g/mol
• logS: -3.92629
• SlogP: 1.6048
• Reactive groups: 1

Topological Properties

• Globularity: 0.312118
• Sterimol/B1: 2.10649
• Sterimol/B2: 4.49248
• Sterimol/B3: 6.9819
• Sterimol/B4: 7.3395
• Sterimol/L: 14.2631

Surface and Volume Properties

• Accessible surface: 583.344
• Positive charged surface: 353.623
• Negative charged surface: 229.721
• Volume: 343.875
• Hydrophobic surface: 348.809
• Hydrophilic surface: 234.535

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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