MICROSOURCE-ZINC03978262

MMsINC code: MMs02188908

• Type: Neutral
• Formula: C₂₆H₃₄O₇
• SMILES: O1C(C2(C3(OC3C1=O)C1(C(CC2)C2(C(CC1=O)C(C)(C)C(O)CC2O)C)C)C)c1ccoc1
• InChI: InChI=1/C26H34O7/c1-22(2)15-10-18(29)25(5)14(24(15,4)17(28)11-16(22)27)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)33-20/h7,9,12,14-17,19-20,27-28H,6,8,10-11H2,1-5H3/t14-,15-,16+,17-,19-,20-,23-,24+,25-,26-/m0/s1

Potential Energy
Epot(MMFF94)=215.493 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 458.551 g/mol
• logS: -4.25147
• SlogP: 3.2802
• Reactive groups: 1

Topological Properties

• Globularity: 0.207707
• Sterimol/B1: 2.40813
• Sterimol/B2: 4.7378
• Sterimol/B3: 5.23386
• Sterimol/B4: 6.24153
• Sterimol/L: 14.8071

Surface and Volume Properties

• Accessible surface: 595.276
• Positive charged surface: 354.758
• Negative charged surface: 240.518
• Volume: 418.875
• Hydrophobic surface: 379.662
• Hydrophilic surface: 215.614

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 0