MICROSOURCE-ZINC03978288

MMsINC code: MMs02188934

• Type: Neutral
• Formula: C₂₆H₃₂O₇
• SMILES: O1C(C2(C3(OC3C1=O)C1(C(CC2)C2(C(C(C)(C)C(=O)C=C2)C(O)C1O)C)C)C)c1ccoc1
• InChI: InChI=1/C26H32O7/c1-22(2)15(27)7-9-23(3)14-6-10-24(4)19(13-8-11-31-12-13)32-21(30)20-26(24,33-20)25(14,5)18(29)16(28)17(22)23/h7-9,11-12,14,16-20,28-29H,6,10H2,1-5H3/t14-,16-,17+,18+,19-,20-,23+,24-,25-,26-/m0/s1

Potential Energy
Epot(MMFF94)=244.295 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.535 g/mol
• logS: -4.6672
• SlogP: 3.0562
• Reactive groups: 1

Topological Properties

• Globularity: 0.2779
• Sterimol/B1: 2.96119
• Sterimol/B2: 3.08383
• Sterimol/B3: 6.00674
• Sterimol/B4: 7.16349
• Sterimol/L: 13.7188

Surface and Volume Properties

• Accessible surface: 587.136
• Positive charged surface: 341.44
• Negative charged surface: 245.697
• Volume: 414.625
• Hydrophobic surface: 362.025
• Hydrophilic surface: 225.111

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