PUBCHEM-ZINC06563069

MMsINC code: MMs03797073

• Type: Neutral
• Formula: C₂₃H₃₂O₅
• SMILES: O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C(OC(=O)C)C3)C
• InChI: InChI=1/C23H32O5/c1-13(24)27-20-12-16-17-5-6-21(28-14(2)25)23(17,4)10-8-18(16)22(3)9-7-15(26)11-19(20)22/h11,16-18,20-21H,5-10,12H2,1-4H3/t16-,17+,18-,20+,21-,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=116.145 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.504 g/mol
• logS: -4.36195
• SlogP: 3.9916
• Reactive groups: 1

Topological Properties

• Globularity: 0.185455
• Sterimol/B1: 2.15029
• Sterimol/B2: 5.56664
• Sterimol/B3: 5.82032
• Sterimol/B4: 6.24459
• Sterimol/L: 15.7022

Surface and Volume Properties

• Accessible surface: 612.513
• Positive charged surface: 399.63
• Negative charged surface: 212.883
• Volume: 381
• Hydrophobic surface: 475.568
• Hydrophilic surface: 136.945

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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