NCID-ZINC06003355

MMsINC code: MMs02514898

• Type: Neutral
• Formula: C₂₀H₂₈O₇
• SMILES: O1C2C(CC(O)C(C)C(O)(C(=O)\C=C\C)C2OC(=O)C(CC)C)C(=C)C1=O
• InChI: InChI=1/C20H28O7/c1-6-8-15(22)20(25)12(5)14(21)9-13-11(4)19(24)26-16(13)17(20)27-18(23)10(3)7-2/h6,8,10,12-14,16-17,21,25H,4,7,9H2,1-3,5H3/b8-6+/t10-,12-,13-,14+,16+,17-,20+/m0/s1

Potential Energy
Epot(MMFF94)=217.078 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.437 g/mol
• logS: -3.25119
• SlogP: 1.3191
• Reactive groups: 1

Topological Properties

• Globularity: 0.194486
• Sterimol/B1: 3.71264
• Sterimol/B2: 4.45849
• Sterimol/B3: 5.44532
• Sterimol/B4: 7.45199
• Sterimol/L: 15.9963

Surface and Volume Properties

• Accessible surface: 612.097
• Positive charged surface: 401.327
• Negative charged surface: 210.77
• Volume: 357
• Hydrophobic surface: 385.81
• Hydrophilic surface: 226.287

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