MICROSOURCE-ZINC03978099

MMsINC code: MMs02188729

• Type: Neutral
• Formula: C₂₆H₃₂O₆
• SMILES: O1C(C2(C3(OC3C1=O)C1(C(CC2)C2(C(CC1O)C(C)(C)C(=O)C=C2)C)C)C)c1ccoc1
• InChI: InChI=1/C26H32O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)9-7-17(22)27)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)32-20/h7-9,11,13,15-16,18-20,28H,6,10,12H2,1-5H3/t15-,16+,18+,19-,20+,23+,24-,25-,26+/m0/s1

Potential Energy
Epot(MMFF94)=217.911 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.536 g/mol
• logS: -5.38496
• SlogP: 4.0854
• Reactive groups: 1

Topological Properties

• Globularity: 0.291655
• Sterimol/B1: 2.19162
• Sterimol/B2: 3.97095
• Sterimol/B3: 6.51892
• Sterimol/B4: 6.56113
• Sterimol/L: 14.1304

Surface and Volume Properties

• Accessible surface: 580.329
• Positive charged surface: 329.332
• Negative charged surface: 250.996
• Volume: 408.75
• Hydrophobic surface: 383.545
• Hydrophilic surface: 196.784

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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