PUBCHEM-ZINC04583842

MMsINC code: MMs03137766

• Type: Neutral
• Formula: C₂₇H₄₀O₅
• SMILES: O(C(=O)C)C1CC2C(C3CCC(C(CCC(OC)=O)C)C13C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C27H40O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(29)12-13-26(18,3)23(20)15-24(27(21,22)4)32-17(2)28/h14,16,20-24H,6-13,15H2,1-5H3/t16-,20+,21+,22-,23+,24+,26+,27+/m0/s1

Potential Energy
Epot(MMFF94)=187.004 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.612 g/mol
• logS: -6.479
• SlogP: 5.2654
• Reactive groups: 1

Topological Properties

• Globularity: 0.0859744
• Sterimol/B1: 2.67036
• Sterimol/B2: 3.48976
• Sterimol/B3: 5.44097
• Sterimol/B4: 8.1598
• Sterimol/L: 19.1652

Surface and Volume Properties

• Accessible surface: 694.105
• Positive charged surface: 478.016
• Negative charged surface: 216.09
• Volume: 444.25
• Hydrophobic surface: 530.477
• Hydrophilic surface: 163.628

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 1