PUBCHEM-ZINC05752160

MMsINC code: MMs03371394

• Type: Neutral
• Formula: C₂₃H₃₂O₄
• SMILES: O(C(=O)C)C1(CCC2C3C(C4C(=CC(=O)CC4)CC3)C(CC12C)C)C(=O)C
• InChI: InChI=1/C23H32O4/c1-13-12-22(4)20(9-10-23(22,14(2)24)27-15(3)25)19-7-5-16-11-17(26)6-8-18(16)21(13)19/h11,13,18-21H,5-10,12H2,1-4H3/t13-,18+,19+,20-,21+,22+,23-/m0/s1

Potential Energy
Epot(MMFF94)=149.207 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.505 g/mol
• logS: -5.42085
• SlogP: 4.2651
• Reactive groups: 1

Topological Properties

• Globularity: 0.198269
• Sterimol/B1: 2.96476
• Sterimol/B2: 3.71202
• Sterimol/B3: 5.17612
• Sterimol/B4: 6.24995
• Sterimol/L: 15.4716

Surface and Volume Properties

• Accessible surface: 559.33
• Positive charged surface: 369.069
• Negative charged surface: 190.261
• Volume: 365.625
• Hydrophobic surface: 453.619
• Hydrophilic surface: 105.711

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