PUBCHEM-ZINC05664189

MMsINC code: MMs03339617

• Type: Neutral
• Formula: C₂₂H₃₂O₆
• SMILES: OC1C23C(C4(C(CC2O)C(CCC4)(C)C)COC(=O)C)C(O)CC1C(=C)C3=O
• InChI: InChI=1/C22H32O6/c1-11-13-8-14(24)17-21(10-28-12(2)23)7-5-6-20(3,4)15(21)9-16(25)22(17,18(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)=164.766 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.492 g/mol
• logS: -3.50346
• SlogP: 1.61
• Reactive groups: 1

Topological Properties

• Globularity: 0.26225
• Sterimol/B1: 2.2701
• Sterimol/B2: 3.82302
• Sterimol/B3: 4.76115
• Sterimol/B4: 9.62522
• Sterimol/L: 13.6318

Surface and Volume Properties

• Accessible surface: 565.561
• Positive charged surface: 374.444
• Negative charged surface: 191.117
• Volume: 366.625
• Hydrophobic surface: 337.549
• Hydrophilic surface: 228.012

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