PUBCHEM-ZINC04731309

MMsINC code: MMs03163772

• Type: Neutral
• Formula: C₂₃H₃₂O₅
• SMILES: O(C(=O)C)C1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)CO
• InChI: InChI=1/C23H32O5/c1-14(25)28-23(20(27)13-24)11-8-19-17-5-4-15-12-16(26)6-9-21(15,2)18(17)7-10-22(19,23)3/h12,17-19,24H,4-11,13H2,1-3H3/t17-,18+,19+,21+,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=148.808 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.504 g/mol
• logS: -5.21095
• SlogP: 3.3816
• Reactive groups: 1

Topological Properties

• Globularity: 0.237708
• Sterimol/B1: 2.17876
• Sterimol/B2: 2.34172
• Sterimol/B3: 6.18553
• Sterimol/B4: 7.68927
• Sterimol/L: 15.4422

Surface and Volume Properties

• Accessible surface: 561.528
• Positive charged surface: 361.004
• Negative charged surface: 200.524
• Volume: 376.125
• Hydrophobic surface: 402.026
• Hydrophilic surface: 159.502

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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