SIAL-ZINC04557057

MMsINC code: MMs03922895

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=104.106 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: 0.113101
• Sterimol/B1: 2.0657
• Sterimol/B2: 3.54721
• Sterimol/B3: 3.82535
• Sterimol/B4: 8.92285
• Sterimol/L: 12.6927

Surface and Volume Properties

• Accessible surface: 560.847
• Positive charged surface: 407.122
• Negative charged surface: 153.725
• Volume: 313.75
• Hydrophobic surface: 300.338
• Hydrophilic surface: 260.509

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