NCID-ZINC04683353

MMsINC code: MMs02392975

• Type: Neutral
• Formula: C₂₆H₃₂O₇
• SMILES: o1cccc1C(OCC(=O)C1(O)CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)=O
• InChI: InChI=1/C26H32O7/c1-24-9-7-16(27)12-15(24)5-6-17-18-8-10-26(31,25(18,2)13-19(28)22(17)24)21(29)14-33-23(30)20-4-3-11-32-20/h3-4,11-12,17-19,22,28,31H,5-10,13-14H2,1-2H3/t17-,18-,19-,22+,24-,25-,26-/m0/s1

Potential Energy
Epot(MMFF94)=184.647 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.535 g/mol
• logS: -5.06495
• SlogP: 3.2393
• Reactive groups: 1

Topological Properties

• Globularity: 0.0792576
• Sterimol/B1: 2.67753
• Sterimol/B2: 3.58886
• Sterimol/B3: 5.42888
• Sterimol/B4: 7.01326
• Sterimol/L: 20.2341

Surface and Volume Properties

• Accessible surface: 677.281
• Positive charged surface: 414.381
• Negative charged surface: 262.9
• Volume: 424.375
• Hydrophobic surface: 479.05
• Hydrophilic surface: 198.231

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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