NCID-ZINC06040806

MMsINC code: MMs02519105

• Type: Neutral
• Formula: C₂₉H₄₂O₆
• SMILES: O1C=2C=3C(C4OC(CCC(\C=C(\CC(CC(C)C1(O)C=3)C)/C)C)C(C)C(O)C4C)C(=O)C(=O)C=2C
• InChI: InChI=1/C29H42O6/c1-14-8-9-22-18(5)24(30)19(6)28(34-22)23-21-13-29(33,17(4)12-16(3)11-15(2)10-14)35-27(21)20(7)25(31)26(23)32/h10,13-14,16-19,22-24,28,30,33H,8-9,11-12H2,1-7H3/b15-10+/t14-,16+,17-,18-,19+,22+,23+,24-,28+,29+/m0/s1

Potential Energy
Epot(MMFF94)=259.292 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.649 g/mol
• logS: -6.11174
• SlogP: 4.5027
• Reactive groups: 1

Topological Properties

• Globularity: 0.12654
• Sterimol/B1: 3.66041
• Sterimol/B2: 3.79383
• Sterimol/B3: 3.99086
• Sterimol/B4: 9.13112
• Sterimol/L: 14.8219

Surface and Volume Properties

• Accessible surface: 672.822
• Positive charged surface: 454.957
• Negative charged surface: 217.866
• Volume: 478.25
• Hydrophobic surface: 450.846
• Hydrophilic surface: 221.976

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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