PUBCHEM-ZINC05766650

MMsINC code: MMs03379706

• Type: Neutral
• Formula: C₂₀H₂₄O₇
• SMILES: O1C2CC3=C(C)C(OC(=O)C=C(C)C)C(O)C4C(OC(=O)C4=C)C3(O)C12C
• InChI: InChI=1/C20H24O7/c1-8(2)6-13(21)25-16-9(3)11-7-12-19(5,27-12)20(11,24)17-14(15(16)22)10(4)18(23)26-17/h6,12,14-17,22,24H,4,7H2,1-3,5H3/t12-,14-,15-,16-,17+,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=141.814 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.405 g/mol
• logS: -2.90062
• SlogP: 0.9455
• Reactive groups: 1

Topological Properties

• Globularity: 0.313965
• Sterimol/B1: 2.15067
• Sterimol/B2: 3.75122
• Sterimol/B3: 6.11776
• Sterimol/B4: 8.91277
• Sterimol/L: 13.852

Surface and Volume Properties

• Accessible surface: 581.12
• Positive charged surface: 362.094
• Negative charged surface: 219.026
• Volume: 343.5
• Hydrophobic surface: 412.554
• Hydrophilic surface: 168.566

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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