NCID-ZINC06003353

MMsINC code: MMs02514897

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=217.048 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: 0.169978
• Sterimol/B1: 2.9972
• Sterimol/B2: 4.99538
• Sterimol/B3: 6.07502
• Sterimol/B4: 7.04257
• Sterimol/L: 15.9913

Surface and Volume Properties

• Accessible surface: 604.031
• Positive charged surface: 394.445
• Negative charged surface: 209.586
• Volume: 353.5
• Hydrophobic surface: 382.806
• Hydrophilic surface: 221.225

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