PUBCHEM-ZINC04583844

MMsINC code: MMs03137767

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=177.812 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: 0.0842202
• Sterimol/B1: 3.42369
• Sterimol/B2: 5.04209
• Sterimol/B3: 5.35039
• Sterimol/B4: 6.56152
• Sterimol/L: 19.3195

Surface and Volume Properties

• Accessible surface: 688.948
• Positive charged surface: 479.573
• Negative charged surface: 209.375
• Volume: 445.875
• Hydrophobic surface: 535.432
• Hydrophilic surface: 153.516

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