NCID-ZINC04692052

MMsINC code: MMs02393685

• Type: Neutral
• Formula: C₂₉H₄₀O₆
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)COC(=O)CCC1CCCC1
• InChI: InChI=1/C29H40O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h11,13,15,18,21-23,26,31,34H,3-10,12,14,16-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1

Potential Energy
Epot(MMFF94)=185.558 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.633 g/mol
• logS: -6.6508
• SlogP: 4.0789
• Reactive groups: 1

Topological Properties

• Globularity: 0.0409399
• Sterimol/B1: 2.71349
• Sterimol/B2: 5.02495
• Sterimol/B3: 5.07149
• Sterimol/B4: 6.19796
• Sterimol/L: 22.3835

Surface and Volume Properties

• Accessible surface: 754.422
• Positive charged surface: 527.204
• Negative charged surface: 227.218
• Volume: 472.375
• Hydrophobic surface: 564.589
• Hydrophilic surface: 189.833

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