PUBCHEM-ZINC05768415

MMsINC code: MMs03380876

• Type: Neutral
• Formula: C₂₃H₃₈O₇
• SMILES: O(C(=O)CC)C1C2CCC3C1(CC(O)C1(O)C(CC(O)C1(C)C)C3(O)C)CC2(O)C
• InChI: InChI=1/C23H38O7/c1-6-17(26)30-18-12-7-8-13-21(5,28)14-9-15(24)19(2,3)23(14,29)16(25)10-22(13,18)11-20(12,4)27/h12-16,18,24-25,27-29H,6-11H2,1-5H3/t12-,13+,14+,15+,16-,18+,20-,21-,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=260.528 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.55 g/mol
• logS: -2.23896
• SlogP: 1.1292
• Reactive groups: 1

Topological Properties

• Globularity: 0.316269
• Sterimol/B1: 2.04
• Sterimol/B2: 3.87812
• Sterimol/B3: 5.75173
• Sterimol/B4: 9.7157
• Sterimol/L: 13.675

Surface and Volume Properties

• Accessible surface: 574.153
• Positive charged surface: 417.686
• Negative charged surface: 156.467
• Volume: 399.125
• Hydrophobic surface: 336.395
• Hydrophilic surface: 237.758

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1