PUBCHEM-ZINC05228901

MMsINC code: MMs03225945

• 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)=190.77 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: 0.29823
• Sterimol/B1: 2.20128
• Sterimol/B2: 4.06867
• Sterimol/B3: 6.77487
• Sterimol/B4: 7.15022
• Sterimol/L: 13.0426

Surface and Volume Properties

• Accessible surface: 563.651
• Positive charged surface: 372.677
• Negative charged surface: 190.974
• Volume: 372.625
• Hydrophobic surface: 424.933
• Hydrophilic surface: 138.718

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