PUBCHEM-ZINC05664818

MMsINC code: MMs03339776

• Type: Neutral
• Formula: C₂₂H₃₂O₆
• SMILES: O(C(=O)C)C1CCC2(C(CC(O)C34C2(O)CCC(C(=C)C3=O)C4O)C1(C)C)C
• InChI: InChI=1/C22H32O6/c1-11-13-6-9-21(27)20(5)8-7-16(28-12(2)23)19(3,4)14(20)10-15(24)22(21,17(11)25)18(13)26/h13-16,18,24,26-27H,1,6-10H2,2-5H3/t13-,14-,15+,16+,18+,20-,21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=146.937 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.492 g/mol
• logS: -2.18709
• SlogP: 1.7525
• Reactive groups: 1

Topological Properties

• Globularity: 0.244274
• Sterimol/B1: 2.25489
• Sterimol/B2: 3.31786
• Sterimol/B3: 5.38184
• Sterimol/B4: 6.7953
• Sterimol/L: 14.8962

Surface and Volume Properties

• Accessible surface: 566.914
• Positive charged surface: 375.287
• Negative charged surface: 191.626
• Volume: 371.875
• Hydrophobic surface: 354.129
• Hydrophilic surface: 212.785

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