NCID-ZINC05641466

MMsINC code: MMs02482302

• Type: Neutral
• Formula: C₂₈H₄₀O₈
• SMILES: O1C(=O)C(C)=C(CC1C(O)(C)C1(O)CCC2(O)C3C(CCC12C)C1(C)C(O)(CC=CC1=O)C(O)C3)C
• InChI: InChI=1/C28H40O8/c1-15-13-21(36-22(31)16(15)2)25(5,32)28(35)12-11-26(33)18-14-20(30)27(34)9-6-7-19(29)24(27,4)17(18)8-10-23(26,28)3/h6-7,17-18,20-21,30,32-35H,8-14H2,1-5H3/t17-,18+,20+,21-,23+,24+,25-,26-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=311.846 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.62 g/mol
• logS: -3.22291
• SlogP: 1.7088
• Reactive groups: 1

Topological Properties

• Globularity: 0.0976542
• Sterimol/B1: 2.46426
• Sterimol/B2: 3.5186
• Sterimol/B3: 6.05736
• Sterimol/B4: 6.20277
• Sterimol/L: 18.9591

Surface and Volume Properties

• Accessible surface: 672.179
• Positive charged surface: 449.233
• Negative charged surface: 222.946
• Volume: 463.625
• Hydrophobic surface: 436.775
• Hydrophilic surface: 235.404

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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