PUBCHEM-ZINC05167242

MMsINC code: MMs03219485

• Type: Neutral
• Formula: C₂₃H₃₀O₄
• SMILES: O(C(=O)C)C1(CCC2C3C(=CCC12C)C1(C(=CC(=O)CC1)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/h8,13,18,20H,5-7,9-12H2,1-4H3/t18-,20+,21+,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=113.376 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.489 g/mol
• logS: -4.39156
• SlogP: 4.3293
• Reactive groups: 1

Topological Properties

• Globularity: 0.176681
• Sterimol/B1: 2.35293
• Sterimol/B2: 3.00023
• Sterimol/B3: 5.82452
• Sterimol/B4: 6.60644
• Sterimol/L: 15.2423

Surface and Volume Properties

• Accessible surface: 577.156
• Positive charged surface: 357.531
• Negative charged surface: 219.625
• Volume: 363.625
• Hydrophobic surface: 450.866
• Hydrophilic surface: 126.29

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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