PUBCHEM-ZINC05434437

MMsINC code: MMs03268917

• Type: Neutral
• Formula: C₂₃H₃₀O₄
• SMILES: O(C(=O)C)C1(CCC2C3C(CCC12C)C1(C(=CC(=O)C=C1)CC3)C)C(=O)C
• InChI: InChI=1/C23H30O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h7,10,13,18-20H,5-6,8-9,11-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=130.038 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.489 g/mol
• logS: -5.84298
• SlogP: 4.1852
• Reactive groups: 1

Topological Properties

• Globularity: 0.183739
• Sterimol/B1: 2.69826
• Sterimol/B2: 2.96432
• Sterimol/B3: 6.1352
• Sterimol/B4: 6.13694
• Sterimol/L: 15.7124

Surface and Volume Properties

• Accessible surface: 575.01
• Positive charged surface: 350.997
• Negative charged surface: 224.013
• Volume: 364.25
• Hydrophobic surface: 448.23
• Hydrophilic surface: 126.78

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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