NCID-ZINC05014879

MMsINC code: MMs02428471

• Type: Neutral
• Formula: C₂₈H₄₄O₆
• SMILES: O(C(=O)CCC(O)=O)C1CC2CCC3C4CCC(C(CCC(O)=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C28H44O6/c1-17(4-9-24(29)30)21-7-8-22-20-6-5-18-16-19(34-26(33)11-10-25(31)32)12-14-27(18,2)23(20)13-15-28(21,22)3/h17-23H,4-16H2,1-3H3,(H,29,30)(H,31,32)/t17-,18-,19-,20+,21-,22-,23+,27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=223.594 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.654 g/mol
• logS: -8.6058
• SlogP: 5.9228
• Reactive groups: 1

Topological Properties

• Globularity: 0.0806386
• Sterimol/B1: 2.29794
• Sterimol/B2: 6.18771
• Sterimol/B3: 6.28899
• Sterimol/B4: 6.29449
• Sterimol/L: 20.1764

Surface and Volume Properties

• Accessible surface: 740.805
• Positive charged surface: 517.47
• Negative charged surface: 223.335
• Volume: 465.625
• Hydrophobic surface: 469.735
• Hydrophilic surface: 271.07

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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