PUBCHEM-ZINC05223369

MMsINC code: MMs03225159

• Type: Neutral
• Formula: C₂₁H₃₂O₅
• SMILES: O(C(=O)C)C1C2C(C3C(C1)C(CCC3)(C)C)C(=O)C(O)C(C(C)C)C2=O
• InChI: InChI=1/C21H32O5/c1-10(2)15-18(23)17-14(26-11(3)22)9-13-12(7-6-8-21(13,4)5)16(17)20(25)19(15)24/h10,12-17,19,24H,6-9H2,1-5H3/t12-,13-,14+,15+,16-,17+,19+/m1/s1

Potential Energy
Epot(MMFF94)=107.153 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.482 g/mol
• logS: -4.98559
• SlogP: 2.7816
• Reactive groups: 0

Topological Properties

• Globularity: 0.204295
• Sterimol/B1: 2.35758
• Sterimol/B2: 5.65297
• Sterimol/B3: 6.06174
• Sterimol/B4: 6.61572
• Sterimol/L: 13.4767

Surface and Volume Properties

• Accessible surface: 581.649
• Positive charged surface: 401.635
• Negative charged surface: 180.015
• Volume: 357.5
• Hydrophobic surface: 406.708
• Hydrophilic surface: 174.941

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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