PUBCHEM-ZINC06614741

MMsINC code: MMs03819897

• Type: Neutral
• Formula: C₂₃H₃₄O₆
• SMILES: O(C(=O)C)C1CCC2C3C(CCC12C)C1(CCC(OC(=O)C)CC1(O)C3C=O)C
• InChI: InChI=1/C23H34O6/c1-13(25)28-15-7-10-22(4)17-8-9-21(3)16(5-6-19(21)29-14(2)26)20(17)18(12-24)23(22,27)11-15/h12,15-20,27H,5-11H2,1-4H3/t15-,16-,17-,18+,19+,20+,21-,22+,23-/m1/s1

Potential Energy
Epot(MMFF94)=155.89 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.519 g/mol
• logS: -3.11448
• SlogP: 3.0423
• Reactive groups: 1

Topological Properties

• Globularity: 0.0866793
• Sterimol/B1: 3.82263
• Sterimol/B2: 4.38295
• Sterimol/B3: 4.65486
• Sterimol/B4: 4.9067
• Sterimol/L: 19.4899

Surface and Volume Properties

• Accessible surface: 626.106
• Positive charged surface: 423.282
• Negative charged surface: 202.824
• Volume: 390.25
• Hydrophobic surface: 467.953
• Hydrophilic surface: 158.153

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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