PUBCHEM-ZINC03870712

MMsINC code: MMs03079822

• 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)=71.4805 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: 0.0732053
• Sterimol/B1: 3.51225
• Sterimol/B2: 3.70698
• Sterimol/B3: 4.38253
• Sterimol/B4: 5.84404
• Sterimol/L: 19.1773

Surface and Volume Properties

• Accessible surface: 639.985
• Positive charged surface: 462.805
• Negative charged surface: 177.18
• Volume: 341.375
• Hydrophobic surface: 344.819
• Hydrophilic surface: 295.166

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