PUBCHEM-ZINC05119448

MMsINC code: MMs03205361

• Type: Neutral
• Formula: C₂₃H₃₀O₅
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(=CC(O)CC1)CC3)C=O
• InChI: InChI=1/C23H30O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10-11,13,16-19,25,27H,2-9,12H2,1H3/t16-,17-,18-,19+,21-,22+,23-/m1/s1

Potential Energy
Epot(MMFF94)=136.611 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.488 g/mol
• logS: -3.14069
• SlogP: 2.7034
• Reactive groups: 1

Topological Properties

• Globularity: 0.182608
• Sterimol/B1: 3.39621
• Sterimol/B2: 3.82033
• Sterimol/B3: 5.26475
• Sterimol/B4: 5.38934
• Sterimol/L: 15.548

Surface and Volume Properties

• Accessible surface: 567.826
• Positive charged surface: 382.943
• Negative charged surface: 184.883
• Volume: 366.375
• Hydrophobic surface: 338.94
• Hydrophilic surface: 228.886

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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