PUBCHEM-ZINC05599125

MMsINC code: MMs03319122

• Type: Neutral
• Formula: C₂₃H₃₈O₆
• SMILES: O1C(CC)C(C2OC2(\C=C/C(=O)C(CC(CC)C(O)C(C)C(O)CC1=O)C)C)C
• InChI: InChI=1/C23H38O6/c1-7-16-11-13(3)17(24)9-10-23(6)22(29-23)15(5)19(8-2)28-20(26)12-18(25)14(4)21(16)27/h9-10,13-16,18-19,21-22,25,27H,7-8,11-12H2,1-6H3/b10-9-/t13-,14-,15+,16+,18-,19-,21-,22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=330.588 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.551 g/mol
• logS: -3.62053
• SlogP: 3.0411
• Reactive groups: 1

Topological Properties

• Globularity: 0.175421
• Sterimol/B1: 3.7749
• Sterimol/B2: 3.95526
• Sterimol/B3: 4.5188
• Sterimol/B4: 7.19217
• Sterimol/L: 13.6976

Surface and Volume Properties

• Accessible surface: 606.206
• Positive charged surface: 431.678
• Negative charged surface: 174.528
• Volume: 404.375
• Hydrophobic surface: 436.824
• Hydrophilic surface: 169.382

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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