MICROSOURCE-ZINC03984045

MMsINC code: MMs02189712

• Type: Neutral
• Formula: C₂₆H₃₄O₆
• SMILES: O1C(C2(C3(OC3C1=O)C1(C(CC2)C2(C(CC1O)C(C=CC2O)(C)C)C)C)C)c1ccoc1
• InChI: InChI=1/C26H34O6/c1-22(2)9-7-17(27)24(4)15-6-10-23(3)19(14-8-11-30-13-14)31-21(29)20-26(23,32-20)25(15,5)18(28)12-16(22)24/h7-9,11,13,15-20,27-28H,6,10,12H2,1-5H3/t15-,16+,17+,18-,19+,20-,23+,24-,25+,26-/m1/s1

Potential Energy
Epot(MMFF94)=185.679 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.552 g/mol
• logS: -5.48437
• SlogP: 3.8772
• Reactive groups: 1

Topological Properties

• Globularity: 0.175762
• Sterimol/B1: 3.83587
• Sterimol/B2: 4.6682
• Sterimol/B3: 5.12767
• Sterimol/B4: 5.6211
• Sterimol/L: 15.6225

Surface and Volume Properties

• Accessible surface: 602.183
• Positive charged surface: 370.797
• Negative charged surface: 231.386
• Volume: 415.125
• Hydrophobic surface: 376.476
• Hydrophilic surface: 225.707

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 1