MICROSOURCE-ZINC03983977

MMsINC code: MMs02189637

• Type: Neutral
• Formula: C₂₆H₃₄O₈
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)C(C3)C)C)C(O)CC12C)C(=O)COC(=O)CCC(O)=O
• InChI: InChI=1/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17+,19-,23+,24-,25+,26-/m0/s1

Potential Energy
Epot(MMFF94)=151.979 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.55 g/mol
• logS: -4.24251
• SlogP: 2.2193
• Reactive groups: 1

Topological Properties

• Globularity: 0.0787887
• Sterimol/B1: 2.36644
• Sterimol/B2: 3.20341
• Sterimol/B3: 5.99515
• Sterimol/B4: 6.55657
• Sterimol/L: 21.6111

Surface and Volume Properties

• Accessible surface: 710.262
• Positive charged surface: 463.925
• Negative charged surface: 246.337
• Volume: 438.5
• Hydrophobic surface: 401.815
• Hydrophilic surface: 308.447

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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