PUBCHEM-ZINC05132203

MMsINC code: MMs03207169

• Type: Neutral
• Formula: C₂₄H₃₆O₆
• SMILES: O(C(=O)CCC(O)=O)C\C=C(\CCC1C2(C(CCC1=C)C(CCC2)(C(O)=O)C)C)/C
• InChI: InChI=1/C24H36O6/c1-16(12-15-30-21(27)11-10-20(25)26)6-8-18-17(2)7-9-19-23(18,3)13-5-14-24(19,4)22(28)29/h12,18-19H,2,5-11,13-15H2,1,3-4H3,(H,25,26)(H,28,29)/b16-12-/t18-,19+,23+,24-/m0/s1

Potential Energy
Epot(MMFF94)=149.406 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.546 g/mol
• logS: -5.3703
• SlogP: 4.9844
• Reactive groups: 1

Topological Properties

• Globularity: 0.103114
• Sterimol/B1: 2.21199
• Sterimol/B2: 2.93608
• Sterimol/B3: 5.15806
• Sterimol/B4: 10.4862
• Sterimol/L: 15.8255

Surface and Volume Properties

• Accessible surface: 681.43
• Positive charged surface: 451.734
• Negative charged surface: 229.695
• Volume: 415.125
• Hydrophobic surface: 422.685
• Hydrophilic surface: 258.745

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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