NCID-ZINC05541584

MMsINC code: MMs02472084

• Type: Neutral
• Formula: C₁₆H₂₈O₁₁
• SMILES: O1C(OC2OC(CO)C(O)C(O)(CCC=C)C2O)(CO)C(O)C(O)C1CO
• InChI: InChI=1/C16H28O11/c1-2-3-4-15(24)11(21)9(6-18)25-14(13(15)23)27-16(7-19)12(22)10(20)8(5-17)26-16/h2,8-14,17-24H,1,3-7H2/t8-,9-,10+,11-,12+,13-,14+,15+,16+/m0/s1

Potential Energy
Epot(MMFF94)=189.598 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.389 g/mol
• logS: 0.16067
• SlogP: -4.0592
• Reactive groups: 0

Topological Properties

• Globularity: 0.24225
• Sterimol/B1: 2.14508
• Sterimol/B2: 3.05966
• Sterimol/B3: 5.33226
• Sterimol/B4: 10.3898
• Sterimol/L: 12.895

Surface and Volume Properties

• Accessible surface: 584.119
• Positive charged surface: 438.069
• Negative charged surface: 146.05
• Volume: 345.5
• Hydrophobic surface: 256.95
• Hydrophilic surface: 327.169

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0