PUBCHEM-ZINC05497192

MMsINC code: MMs03286769

• Type: Neutral
• Formula: C₁₆H₂₆O₇
• SMILES: O1C(OC2C3CCC(C2)C3(C)C)(C)C(O)C(O)C(O)C1C(O)=O
• InChI: InChI=1/C16H26O7/c1-15(2)7-4-5-8(15)9(6-7)22-16(3)13(19)11(18)10(17)12(23-16)14(20)21/h7-13,17-19H,4-6H2,1-3H3,(H,20,21)/t7-,8+,9+,10-,11-,12-,13+,16+/m0/s1

Potential Energy
Epot(MMFF94)=133.627 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.377 g/mol
• logS: -2.39736
• SlogP: 0.11
• Reactive groups: 0

Topological Properties

• Globularity: 0.112891
• Sterimol/B1: 3.09112
• Sterimol/B2: 3.23174
• Sterimol/B3: 4.11558
• Sterimol/B4: 7.02238
• Sterimol/L: 14.064

Surface and Volume Properties

• Accessible surface: 532.886
• Positive charged surface: 370.814
• Negative charged surface: 162.072
• Volume: 301.75
• Hydrophobic surface: 281.839
• Hydrophilic surface: 251.047

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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