IBS-ZINC02112915

MMsINC code: MMs01788010

• Type: Neutral
• Formula: C₂₄H₃₆O₅
• SMILES: OC1(C(=O)COC(=O)C)C2(C(CC1C)C1C(CC2)C2(C(CC(O)CC2)=CC1)C)C
• InChI: InChI=1/C24H36O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h5,14,17-20,26,28H,6-13H2,1-4H3/t14-,17+,18-,19-,20+,22+,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=166.933 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.547 g/mol
• logS: -4.56538
• SlogP: 3.4194
• Reactive groups: 1

Topological Properties

• Globularity: 0.076143
• Sterimol/B1: 2.4407
• Sterimol/B2: 3.00004
• Sterimol/B3: 4.40793
• Sterimol/B4: 7.74435
• Sterimol/L: 19.3988

Surface and Volume Properties

• Accessible surface: 639.142
• Positive charged surface: 445.399
• Negative charged surface: 193.743
• Volume: 399.375
• Hydrophobic surface: 450.622
• Hydrophilic surface: 188.52

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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