SIAL-ZINC04557056

MMsINC code: MMs03922893

• Type: Neutral
• Formula: C₁₆H₂₈O₇
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1OC1CC(CCC1C(C)C)C
• InChI: InChI=1/C16H28O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h7-14,16-19H,4-6H2,1-3H3,(H,20,21)/t8-,9+,10+,11+,12-,13+,14+,16-/m0/s1

Potential Energy
Epot(MMFF94)=101.587 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.393 g/mol
• logS: -2.51218
• SlogP: 0.356
• Reactive groups: 0

Topological Properties

• Globularity: 0.16901
• Sterimol/B1: 1.98301
• Sterimol/B2: 3.70193
• Sterimol/B3: 4.14224
• Sterimol/B4: 8.7629
• Sterimol/L: 13.1813

Surface and Volume Properties

• Accessible surface: 544.191
• Positive charged surface: 392.104
• Negative charged surface: 152.086
• Volume: 313.25
• Hydrophobic surface: 296.153
• Hydrophilic surface: 248.038

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