PUBCHEM-ZINC05229249

MMsINC code: MMs03226022

• Type: Neutral
• Formula: C₂₃H₃₂O₅
• SMILES: O(C(=O)C)C1C2=CC(=O)CCC2(C2C(C3CCC(O)(C(=O)C)C3(CC2)C)C1)C
• InChI: InChI=1/C23H32O5/c1-13(24)23(27)10-7-18-16-12-20(28-14(2)25)19-11-15(26)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20,27H,5-10,12H2,1-4H3/t16-,17+,18-,20-,21-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=137.615 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.504 g/mol
• logS: -4.08259
• SlogP: 3.38
• Reactive groups: 1

Topological Properties

• Globularity: 0.146291
• Sterimol/B1: 3.75562
• Sterimol/B2: 3.97047
• Sterimol/B3: 4.58394
• Sterimol/B4: 6.77409
• Sterimol/L: 15.0248

Surface and Volume Properties

• Accessible surface: 587.853
• Positive charged surface: 378.994
• Negative charged surface: 208.859
• Volume: 377.625
• Hydrophobic surface: 431.674
• Hydrophilic surface: 156.179

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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