NCID-ZINC04742474

MMsINC code: MMs02399094

• Type: Neutral
• Formula: C₂₃H₃₀O₄
• SMILES: O(C(=O)CC)C1CCC2C3C(C4(C(=CC(=O)C=C4)C(C3)C)C)C(=O)CC12C
• InChI: InChI=1/C23H30O4/c1-5-20(26)27-19-7-6-16-15-10-13(2)17-11-14(24)8-9-22(17,3)21(15)18(25)12-23(16,19)4/h8-9,11,13,15-16,19,21H,5-7,10,12H2,1-4H3/t13-,15-,16-,19-,21+,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=120.61 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.489 g/mol
• logS: -4.45734
• SlogP: 4.0411
• Reactive groups: 1

Topological Properties

• Globularity: 0.0750266
• Sterimol/B1: 3.39372
• Sterimol/B2: 3.83918
• Sterimol/B3: 4.41346
• Sterimol/B4: 5.52439
• Sterimol/L: 18.1547

Surface and Volume Properties

• Accessible surface: 595.111
• Positive charged surface: 392.51
• Negative charged surface: 202.601
• Volume: 364.625
• Hydrophobic surface: 427.922
• Hydrophilic surface: 167.189

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