MICROSOURCE-ZINC03978134

MMsINC code: MMs02188764

• Type: Neutral
• Formula: C₂₉H₃₆O₉
• SMILES: O1C(C2(C3(OC4CC(=O)C(C)(C)C(C(OC(=O)C)C(OC)=O)C4(C(CC2)C3=C)C)CC1=O)C)c1ccoc1
• InChI: InChI=1/C29H36O9/c1-15-18-8-10-27(5)24(17-9-11-35-14-17)37-21(32)13-29(15,27)38-20-12-19(31)26(3,4)23(28(18,20)6)22(25(33)34-7)36-16(2)30/h9,11,14,18,20,22-24H,1,8,10,12-13H2,2-7H3/t18-,20-,22+,23-,24-,27-,28-,29-/m0/s1

Potential Energy
Epot(MMFF94)=251.259 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 528.598 g/mol
• logS: -4.91943
• SlogP: 4.1994
• Reactive groups: 0

Topological Properties

• Globularity: 0.212279
• Sterimol/B1: 3.36078
• Sterimol/B2: 3.68032
• Sterimol/B3: 6.03595
• Sterimol/B4: 8.03308
• Sterimol/L: 15.834

Surface and Volume Properties

• Accessible surface: 683.22
• Positive charged surface: 390.957
• Negative charged surface: 292.262
• Volume: 479.625
• Hydrophobic surface: 476.866
• Hydrophilic surface: 206.354

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0