SIAL-ZINC04535835

MMsINC code: MMs03919253

• Type: Neutral
• Formula: C₂₇H₄₄O₅
• SMILES: O(C(=O)C)C1CC2CCC3C4CCC(C(CCC(OC)=O)C)C4(C)C(O)CC3C2(CC1)C
• InChI: InChI=1/C27H44O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(32-17(2)28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h16,18-24,29H,6-15H2,1-5H3/t16-,18-,19-,20+,21-,22+,23+,24+,26+,27-/m0/s1

Potential Energy
Epot(MMFF94)=162.099 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 448.644 g/mol
• logS: -6.66735
• SlogP: 5.1371
• Reactive groups: 1

Topological Properties

• Globularity: 0.0966188
• Sterimol/B1: 2.52251
• Sterimol/B2: 4.4824
• Sterimol/B3: 6.00751
• Sterimol/B4: 6.10965
• Sterimol/L: 22.1509

Surface and Volume Properties

• Accessible surface: 718.699
• Positive charged surface: 532.356
• Negative charged surface: 186.343
• Volume: 454
• Hydrophobic surface: 561.364
• Hydrophilic surface: 157.335

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 1