NCID-ZINC05835354

MMsINC code: MMs02504497

• Type: Neutral
• Formula: C₂₀H₂₈O₈
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC(\C=C/CCCO)C(O)C#CC#C\C=C/C
• InChI: InChI=1/C20H28O8/c1-2-3-4-5-7-10-14(23)15(11-8-6-9-12-21)27-20-19(26)18(25)17(24)16(13-22)28-20/h2-3,8,11,14-26H,6,9,12-13H2,1H3/b3-2-,11-8-/t14-,15-,16-,17+,18+,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=118.628 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.436 g/mol
• logS: -2.58967
• SlogP: -1.55598
• Reactive groups: 0

Topological Properties

• Globularity: 0.293868
• Sterimol/B1: 4.66248
• Sterimol/B2: 5.05802
• Sterimol/B3: 5.14898
• Sterimol/B4: 5.97087
• Sterimol/L: 15.6013

Surface and Volume Properties

• Accessible surface: 663.111
• Positive charged surface: 452.89
• Negative charged surface: 180.176
• Volume: 382
• Hydrophobic surface: 390.478
• Hydrophilic surface: 272.633

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0