PUBCHEM-ZINC06037058

MMsINC code: MMs03507050

• Type: Neutral
• Formula: C₂₁H₃₂O₄
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C(O)C3)C)C(O)C
• InChI: InChI=1/C21H32O4/c1-12(22)21(25)9-6-16-14-11-18(24)17-10-13(23)4-7-19(17,2)15(14)5-8-20(16,21)3/h10,12,14-16,18,22,24-25H,4-9,11H2,1-3H3/t12-,14-,15+,16+,18+,19-,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=144.608 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.483 g/mol
• logS: -3.25048
• SlogP: 2.601
• Reactive groups: 1

Topological Properties

• Globularity: 0.107787
• Sterimol/B1: 3.52283
• Sterimol/B2: 3.7298
• Sterimol/B3: 3.88285
• Sterimol/B4: 5.17198
• Sterimol/L: 15.7805

Surface and Volume Properties

• Accessible surface: 536.273
• Positive charged surface: 367.838
• Negative charged surface: 168.434
• Volume: 342.75
• Hydrophobic surface: 340.248
• Hydrophilic surface: 196.025

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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