PUBCHEM-ZINC05820770

MMsINC code: MMs03399745

• Type: Neutral
• Formula: C₁₈H₃₀O₆
• SMILES: O1C(\C=C\C(O)CCCCC)C(C\C=C\CC(O)=O)C(O)CC1O
• InChI: InChI=1/C18H30O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5+,11-10+/t13-,14+,15-,16+,18+/m0/s1

Potential Energy
Epot(MMFF94)=29.7178 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.432 g/mol
• logS: -2.59264
• SlogP: 1.9892
• Reactive groups: 0

Topological Properties

• Globularity: 0.0804363
• Sterimol/B1: 3.65048
• Sterimol/B2: 4.11291
• Sterimol/B3: 4.84206
• Sterimol/B4: 7.06855
• Sterimol/L: 18.0763

Surface and Volume Properties

• Accessible surface: 644.272
• Positive charged surface: 477.63
• Negative charged surface: 166.642
• Volume: 345.625
• Hydrophobic surface: 368.093
• Hydrophilic surface: 276.179

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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