PUBCHEM-ZINC05599229

MMsINC code: MMs03319228

• Type: Neutral
• Formula: C₂₃H₃₆O₅
• SMILES: O1C(CC(O)CC1=O)CCC1C2C(CCCC2OC(=O)C(CC)C)C=CC1C
• InChI: InChI=1/C23H36O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h8-9,14-20,22,24H,4-7,10-13H2,1-3H3/t14-,15+,16+,17+,18+,19+,20-,22+/m0/s1

Potential Energy
Epot(MMFF94)=77.2522 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.536 g/mol
• logS: -4.10852
• SlogP: 4.0294
• Reactive groups: 0

Topological Properties

• Globularity: 0.153886
• Sterimol/B1: 2.28061
• Sterimol/B2: 4.25443
• Sterimol/B3: 5.37621
• Sterimol/B4: 8.28154
• Sterimol/L: 18.042

Surface and Volume Properties

• Accessible surface: 682.434
• Positive charged surface: 493.101
• Negative charged surface: 189.333
• Volume: 397
• Hydrophobic surface: 491.811
• Hydrophilic surface: 190.623

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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