PUBCHEM-ZINC06036362

MMsINC code: MMs03506184

• Type: Neutral
• Formula: C₁₈H₂₈O₅
• SMILES: O1C(CCCCC(C\C(=C/C(=C\C(O)=O)/C)\C)C)C(CO)C1=O
• InChI: InChI=1/C18H28O5/c1-12(8-13(2)9-14(3)10-17(20)21)6-4-5-7-16-15(11-19)18(22)23-16/h9-10,12,15-16,19H,4-8,11H2,1-3H3,(H,20,21)/b13-9+,14-10+/t12-,15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=57.0033 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.417 g/mol
• logS: -4.65646
• SlogP: 3.0841
• Reactive groups: 0

Topological Properties

• Globularity: 0.0454091
• Sterimol/B1: 3.19864
• Sterimol/B2: 3.81192
• Sterimol/B3: 4.6833
• Sterimol/B4: 5.41182
• Sterimol/L: 20.6145

Surface and Volume Properties

• Accessible surface: 629.235
• Positive charged surface: 399.985
• Negative charged surface: 201.277
• Volume: 331.375
• Hydrophobic surface: 395.139
• Hydrophilic surface: 234.096

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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