PUBCHEM-ZINC05830605

MMsINC code: MMs03405337

• Type: Neutral
• Formula: C₂₀H₂₄O₇
• SMILES: O1C(C2CCC3(CC=C(CCC23O)C(O)=O)C1=O)(\C=C\C=C(\C(O)=O)/C)C
• InChI: InChI=1/C20H24O7/c1-12(15(21)22)4-3-8-18(2)14-7-10-19(17(25)27-18)9-5-13(16(23)24)6-11-20(14,19)26/h3-5,8,14,26H,6-7,9-11H2,1-2H3,(H,21,22)(H,23,24)/b8-3+,12-4-/t14-,18+,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=90.8167 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.405 g/mol
• logS: -2.1821
• SlogP: 2.2114
• Reactive groups: 0

Topological Properties

• Globularity: 0.169425
• Sterimol/B1: 4.37148
• Sterimol/B2: 4.57272
• Sterimol/B3: 4.65851
• Sterimol/B4: 4.71791
• Sterimol/L: 15.8627

Surface and Volume Properties

• Accessible surface: 585.046
• Positive charged surface: 357.137
• Negative charged surface: 227.91
• Volume: 342
• Hydrophobic surface: 324.756
• Hydrophilic surface: 260.29

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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