NCID-ZINC05004361

MMsINC code: MMs02426593

• Type: Neutral
• Formula: C₂₇H₄₄O₈
• SMILES: OC12CC(O)C(O)CC1(C1C(=CC2=O)C2(O)CCC(C(O)(C(O)CCC(O)(C)C)C)C2(CC1)C)C
• InChI: InChI=1/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17+,18-,19+,20-,23-,24-,25+,26-,27+/m1/s1

Potential Energy
Epot(MMFF94)=281.185 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 496.641 g/mol
• logS: -2.91313
• SlogP: 0.9689
• Reactive groups: 1

Topological Properties

• Globularity: 0.0858089
• Sterimol/B1: 2.52954
• Sterimol/B2: 4.92558
• Sterimol/B3: 5.0905
• Sterimol/B4: 6.5454
• Sterimol/L: 17.5332

Surface and Volume Properties

• Accessible surface: 700.476
• Positive charged surface: 493.456
• Negative charged surface: 207.02
• Volume: 468
• Hydrophobic surface: 384.37
• Hydrophilic surface: 316.106

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0