PUBCHEM-ZINC06020474

MMsINC code: MMs03495558

• Type: Neutral
• Formula: C₂₂H₃₆O₆
• SMILES: OC1CC(=O)C(C\C=C\CCCC(O)=O)C1\C=C\C(O)C(CCC(O)C)(C)C
• InChI: InChI=1/C22H36O6/c1-15(23)12-13-22(2,3)20(26)11-10-17-16(18(24)14-19(17)25)8-6-4-5-7-9-21(27)28/h4,6,10-11,15-17,19-20,23,25-26H,5,7-9,12-14H2,1-3H3,(H,27,28)/b6-4+,11-10+/t15-,16+,17+,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=67.991 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.524 g/mol
• logS: -1.98941
• SlogP: 2.858
• Reactive groups: 0

Topological Properties

• Globularity: 0.0527868
• Sterimol/B1: 3.60809
• Sterimol/B2: 3.69468
• Sterimol/B3: 4.42831
• Sterimol/B4: 8.37169
• Sterimol/L: 20.5362

Surface and Volume Properties

• Accessible surface: 740.732
• Positive charged surface: 514.501
• Negative charged surface: 226.231
• Volume: 404.875
• Hydrophobic surface: 415.476
• Hydrophilic surface: 325.256

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