PUBCHEM-ZINC05664335

MMsINC code: MMs03339634

• Type: Neutral
• Formula: C₂₂H₃₂O₆
• SMILES: OC1CCC(C2CC(O)C34C(CCC(C(=C)C3=O)C4O)C12COC(=O)C)(C)C
• InChI: InChI=1/C22H32O6/c1-11-13-5-6-14-21(10-28-12(2)23)15(20(3,4)8-7-16(21)24)9-17(25)22(14,18(11)26)19(13)27/h13-17,19,24-25,27H,1,5-10H2,2-4H3/t13-,14-,15+,16-,17+,19+,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=173.655 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.492 g/mol
• logS: -3.19001
• SlogP: 1.61
• Reactive groups: 1

Topological Properties

• Globularity: 0.268015
• Sterimol/B1: 2.17516
• Sterimol/B2: 3.15997
• Sterimol/B3: 4.92713
• Sterimol/B4: 10.0118
• Sterimol/L: 13.5719

Surface and Volume Properties

• Accessible surface: 565.176
• Positive charged surface: 381.744
• Negative charged surface: 183.431
• Volume: 368.75
• Hydrophobic surface: 335.005
• Hydrophilic surface: 230.171

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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