PUBCHEM-ZINC05752182

MMsINC code: MMs03371417

• Type: Neutral
• Formula: C₁₅H₂₄O₅
• SMILES: O1C(O)C2(C(CC1O)C(CC1OC(=O)C(C1C2)C)C)C
• InChI: InChI=1/C15H24O5/c1-7-4-11-9(8(2)13(17)19-11)6-15(3)10(7)5-12(16)20-14(15)18/h7-12,14,16,18H,4-6H2,1-3H3/t7-,8-,9-,10+,11-,12+,14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=319.673 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 284.352 g/mol
• logS: -1.781
• SlogP: 1.2736
• Reactive groups: 0

Topological Properties

• Globularity: 0.249359
• Sterimol/B1: 2.36066
• Sterimol/B2: 3.64368
• Sterimol/B3: 4.28218
• Sterimol/B4: 7.33422
• Sterimol/L: 11.7357

Surface and Volume Properties

• Accessible surface: 441.22
• Positive charged surface: 310.572
• Negative charged surface: 130.648
• Volume: 260
• Hydrophobic surface: 259.889
• Hydrophilic surface: 181.331

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1